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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:56:40 UTC

Update Date

2021-09-26 23:01:09 UTC

HMDB ID

HMDB0249978

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide

Description

N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(3r)-1-(2-fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1h-indole-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112108562D          

 33 38  0  0  0  0            999 V2000
    1.8139    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    2.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    2.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    0.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -0.2921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    1.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1377    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8632    2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1827    1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572    1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798    1.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
M  END

HMDB0256733
     RDKit          3D
Pranazepide
 52 57  0  0  0  0  0  0  0  0999 V2000
    3.0698   -0.5582    1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -0.4388    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -0.5638    0.6179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -0.8292    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    0.2361    2.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.5280    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    1.6591    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    2.0563    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    3.2252    2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    4.0252    3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    3.6573    3.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    2.5146    2.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    2.1704    3.2330 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -0.1653    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    0.6483   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    0.1018   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -1.2657   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -2.1062   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -1.5126    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -2.5177    0.7748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -3.7886    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -3.5646   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.1677    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -3.1111    2.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -0.1640   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -0.0193   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.2275   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    0.4525   -2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590    0.6768   -3.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    0.6686   -4.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.4484   -3.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    0.2270   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.0152   -1.7037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -0.4634   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -0.9037    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    1.3928    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    3.4650    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730    4.9402    3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    4.3074    4.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    1.7034   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827    0.7540   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -1.6663   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -4.1505    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -4.5593    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -4.1755   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -3.8230   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -0.0814    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    0.4527   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    0.8541   -4.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    0.8395   -5.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    0.4438   -4.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.0648   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 23  4  1  0
 33 25  1  0
 12  7  1  0
 19 14  1  0
 32 27  1  0
 22 18  1  0
  3 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 26 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 33 52  1  0
M  END


  Mrv1652309112108562D          

 33 38  0  0  0  0            999 V2000
    1.8139    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    2.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    2.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    0.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -0.2921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    1.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1377    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8632    2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1827    1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572    1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798    1.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249978

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=CC=C1C1=NC(NC(=O)C2=CC3=CC=CC=C3N2)C(=O)N2CCC3=CC=CC1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)

> <INCHI_KEY>
WKJDXKWFGJWGAS-UHFFFAOYSA-N

> <FORMULA>
C26H19FN4O2

> <MOLECULAR_WEIGHT>
438.462

> <EXACT_MASS>
438.149204031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.71117632263494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13),9-tetraen-11-yl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.950795008000001

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.352964744859136

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.15131996274092

> <JCHEM_PKA_STRONGEST_BASIC>
-0.06131344914979686

> <JCHEM_POLAR_SURFACE_AREA>
77.56

> <JCHEM_REFRACTIVITY>
122.46730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13),9-tetraen-11-yl]-1H-indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256733
     RDKit          3D
Pranazepide
 52 57  0  0  0  0  0  0  0  0999 V2000
    3.0698   -0.5582    1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -0.4388    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -0.5638    0.6179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -0.8292    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    0.2361    2.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.5280    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    1.6591    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    2.0563    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    3.2252    2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    4.0252    3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    3.6573    3.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    2.5146    2.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    2.1704    3.2330 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -0.1653    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    0.6483   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    0.1018   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -1.2657   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -2.1062   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -1.5126    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -2.5177    0.7748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -3.7886    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -3.5646   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.1677    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -3.1111    2.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -0.1640   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -0.0193   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.2275   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    0.4525   -2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590    0.6768   -3.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    0.6686   -4.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.4484   -3.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    0.2270   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.0152   -1.7037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -0.4634   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -0.9037    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    1.3928    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    3.4650    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730    4.9402    3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    4.3074    4.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    1.7034   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827    0.7540   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -1.6663   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -4.1505    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -4.5593    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -4.1755   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -3.8230   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -0.0814    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    0.4527   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    0.8541   -4.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    0.8395   -5.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    0.4438   -4.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.0648   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 23  4  1  0
 33 25  1  0
 12  7  1  0
 19 14  1  0
 32 27  1  0
 22 18  1  0
  3 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 26 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 33 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.386   5.217   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.922   5.328   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.502   3.901   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.012   3.600   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.939   4.830   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.718   2.231   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.088   0.826   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.596   0.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.367   1.369   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.325   2.909   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.017   3.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.659   2.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.609   1.457   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.916   0.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.295  -1.068   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.452  -2.084   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.150  -3.594   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.691  -4.088   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.534  -3.072   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.836  -1.562   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       2.679  -0.545   0.000  0.00  0.00           F+0
HETATM   22  N   UNK     0       9.257   2.273   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.991   3.627   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.185   4.939   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.530   3.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.401   4.939   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.878   4.503   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.190   5.309   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.545   4.576   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.587   3.037   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.274   2.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.920   2.964   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      12.469   2.448   0.000  0.00  0.00           N+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10    1   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22    6   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   25                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0256733
HETATM    1  O1  UNL     1       3.070  -0.558   1.861  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.518  -0.439   0.747  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.112  -0.564   0.618  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.313  -0.829   1.771  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.639   0.236   2.054  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.791   0.528   1.480  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.527   1.659   1.996  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.789   2.056   1.677  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.383   3.225   2.154  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.649   4.025   3.004  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.360   3.657   3.358  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.814   2.515   2.874  1.00  0.00           C  
HETATM   13  F1  UNL     1      -0.548   2.170   3.233  1.00  0.00           F  
HETATM   14  C10 UNL     1      -2.281  -0.165   0.314  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.929   0.648  -0.585  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.483   0.102  -1.715  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.384  -1.266  -1.946  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.737  -2.106  -1.070  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.198  -1.513   0.047  1.00  0.00           C  
HETATM   20  N3  UNL     1      -1.451  -2.518   0.775  1.00  0.00           N  
HETATM   21  C16 UNL     1      -1.983  -3.789   0.416  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.469  -3.565  -1.015  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.366  -2.168   1.650  1.00  0.00           C  
HETATM   24  O2  UNL     1       0.022  -3.111   2.371  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.334  -0.164  -0.455  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.704  -0.019  -0.474  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.045   0.228  -1.809  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.248   0.453  -2.444  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.359   0.677  -3.787  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.176   0.669  -4.508  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.960   0.448  -3.912  1.00  0.00           C  
HETATM   32  C26 UNL     1       3.893   0.227  -2.558  1.00  0.00           C  
HETATM   33  N4  UNL     1       2.860  -0.015  -1.704  1.00  0.00           N  
HETATM   34  H1  UNL     1       0.656  -0.463  -0.314  1.00  0.00           H  
HETATM   35  H2  UNL     1       0.962  -0.904   2.663  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.418   1.393   1.059  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.393   3.465   1.846  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.073   4.940   3.396  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.799   4.307   4.034  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.942   1.703  -0.418  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.983   0.754  -2.392  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.828  -1.666  -2.836  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.788  -4.151   1.067  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.193  -4.559   0.384  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.335  -4.175  -1.253  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.640  -3.823  -1.707  1.00  0.00           H  
HETATM   47  H14 UNL     1       5.373  -0.081   0.355  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.170   0.453  -1.843  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.307   0.854  -4.287  1.00  0.00           H  
HETATM   50  H17 UNL     1       5.182   0.839  -5.582  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.024   0.444  -4.494  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.885  -0.065  -2.027  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4   34
CONECT    4    5   23   35
CONECT    5    6    6
CONECT    6    7   14
CONECT    7    8    8   12
CONECT    8    9   36
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13
CONECT   14   15   15   19
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   42
CONECT   18   19   19   22
CONECT   19   20
CONECT   20   21   23
CONECT   21   22   43   44
CONECT   22   45   46
CONECT   23   24   24
CONECT   25   26   26   33
CONECT   26   27   47
CONECT   27   28   28   32
CONECT   28   29   48
CONECT   29   30   30   49
CONECT   30   31   50
CONECT   31   32   32   51
CONECT   32   33
CONECT   33   52
END

HMDB0256733
     RDKit          3D
Pranazepide
 52 57  0  0  0  0  0  0  0  0999 V2000
    3.0698   -0.5582    1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -0.4388    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -0.5638    0.6179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -0.8292    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    0.2361    2.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.5280    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    1.6591    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    2.0563    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    3.2252    2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    4.0252    3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    3.6573    3.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    2.5146    2.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    2.1704    3.2330 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -0.1653    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    0.6483   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    0.1018   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -1.2657   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -2.1062   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -1.5126    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -2.5177    0.7748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -3.7886    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -3.5646   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.1677    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -3.1111    2.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -0.1640   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -0.0193   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.2275   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    0.4525   -2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590    0.6768   -3.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    0.6686   -4.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.4484   -3.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    0.2270   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.0152   -1.7037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -0.4634   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -0.9037    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    1.3928    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    3.4650    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730    4.9402    3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    4.3074    4.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    1.7034   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827    0.7540   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -1.6663   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -4.1505    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -4.5593    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -4.1755   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -3.8230   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -0.0814    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    0.4527   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    0.8541   -4.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    0.8395   -5.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    0.4438   -4.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.0648   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 23  4  1  0
 33 25  1  0
 12  7  1  0
 19 14  1  0
 32 27  1  0
 22 18  1  0
  3 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 26 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 33 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[9-(2-Fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0,]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboximidate	Generator

Chemical Formula

C₂₆H₁₉FN₄O₂

Average Molecular Weight

438.462

Monoisotopic Molecular Weight

438.149204031

IUPAC Name

N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13),9-tetraen-11-yl]-1H-indole-2-carboxamide

Traditional Name

N-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13),9-tetraen-11-yl]-1H-indole-2-carboxamide

CAS Registry Number

Not Available

SMILES

FC1=CC=CC=C1C1=NC(NC(=O)C2=CC3=CC=CC=C3N2)C(=O)N2CCC3=CC=CC1=C23

InChI Identifier

InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)

InChI Key

WKJDXKWFGJWGAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Indolecarboxylic acid derivative
Indolecarboxamide derivative
Benzodiazepine
1,4-benzodiazepine
Indole
Indole or derivatives
2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
Halobenzene
Fluorobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Tertiary carboxylic acid amide
Carboxamide group
Ketimine
Secondary carboxylic acid amide
Lactam
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organohalogen compound
Imine
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.45	ALOGPS
logP	3.95	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.15	ChemAxon
pKa (Strongest Basic)	-0.061	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.56 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	122.47 m³·mol⁻¹	ChemAxon
Polarizability	45.71 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	232.441	30932474
DeepCCS	[M+Na]+	207.574	30932474
AllCCS	[M+H]+	205.9	32859911
AllCCS	[M+H-H2O]+	203.4	32859911
AllCCS	[M+NH4]+	208.1	32859911
AllCCS	[M+Na]+	208.7	32859911
AllCCS	[M-H]-	201.3	32859911
AllCCS	[M+Na-2H]-	200.6	32859911
AllCCS	[M+HCOO]-	200.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2[NH]1)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	3853.0	Semi standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2[NH]1)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	3629.9	Standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2[NH]1)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	5433.5	Standard polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TMS,isomer #2	C[Si](C)(C)N1C(C(=O)NC2N=C(C3=CC=CC=C3F)C3=CC=CC4=C3N(CC4)C2=O)=CC2=CC=CC=C21	3958.3	Semi standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TMS,isomer #2	C[Si](C)(C)N1C(C(=O)NC2N=C(C3=CC=CC=C3F)C3=CC=CC4=C3N(CC4)C2=O)=CC2=CC=CC=C21	3692.0	Standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TMS,isomer #2	C[Si](C)(C)N1C(C(=O)NC2N=C(C3=CC=CC=C3F)C3=CC=CC4=C3N(CC4)C2=O)=CC2=CC=CC=C21	5412.7	Standard polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2N1[Si](C)(C)C)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	3874.2	Semi standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2N1[Si](C)(C)C)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	3693.5	Standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2N1[Si](C)(C)C)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	5026.0	Standard polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2[NH]1)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	4051.1	Semi standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2[NH]1)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	3860.0	Standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2[NH]1)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	5412.2	Standard polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C(=O)NC2N=C(C3=CC=CC=C3F)C3=CC=CC4=C3N(CC4)C2=O)=CC2=CC=CC=C21	4102.1	Semi standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C(=O)NC2N=C(C3=CC=CC=C3F)C3=CC=CC4=C3N(CC4)C2=O)=CC2=CC=CC=C21	3905.1	Standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C(=O)NC2N=C(C3=CC=CC=C3F)C3=CC=CC4=C3N(CC4)C2=O)=CC2=CC=CC=C21	5394.5	Standard polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	4161.7	Semi standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	4122.7	Standard non polar	33892256
N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)C1N=C(C2=CC=CC=C2F)C2=CC=CC3=C2N(CC3)C1=O	5016.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-6733900000-ae89497d4704e6db71d2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide 10V, Positive-QTOF	splash10-000i-0210900000-93f9b90b9a72c84ea263	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide 20V, Positive-QTOF	splash10-000i-0121900000-e26a888880919fb6293d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide 40V, Positive-QTOF	splash10-0006-2890200000-5675e18fe54808b5d062	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide 10V, Negative-QTOF	splash10-014i-0100900000-2b1410cdbc7c57cbe9c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide 20V, Negative-QTOF	splash10-014i-0402900000-2b4e0c300b020242b026	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide 40V, Negative-QTOF	splash10-016r-1591200000-4661948d0b1372555166	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14208438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14748561

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide (HMDB0249978)

MOL for HMDB0249978 (N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide)

3D MOL for HMDB0249978 (N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide)

3D SDF for HMDB0249978 (N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide)

3D-SDF for HMDB0249978 (N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide)

PDB for HMDB0249978 (N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide)

3D PDB for HMDB0249978 (N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide)

SMILES for HMDB0249978 (N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide)

INCHI for HMDB0249978 (N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide)

Structure for HMDB0249978 (N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide)

3D Structure for HMDB0249978 (N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra