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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:58:11 UTC

Update Date

2021-09-26 22:57:42 UTC

HMDB ID

HMDB0247816

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide

Description

7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide, also known as ofloxacin N-oxide or 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-1,10-dioxo-4-oxa-1-azatricyclo[7.3.1.0,]trideca-5(13),6,8,11-tetraene-11-carboxylate, belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Based on a literature review very few articles have been published on 7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7h-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, n-oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide 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


  Mrv1652309112102582D          

 27 30  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  5  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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  CHG  2   7   1  27  -1
M  END

HMDB0247816
     RDKit          3D
7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.8182    1.8959    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    1.9753   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.5131   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5557   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    0.2382   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.5785   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -0.0736   -0.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.1821   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.1106   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -0.5222    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -0.0202    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -0.2059    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    0.5619    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -1.8862    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -2.6572    0.4565 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -2.3674    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -1.5039   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -0.2141   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.6760   -1.0094 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4149    0.9420   -2.3515 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9857    0.2090   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -1.0173   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446   -1.4071   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -0.5813   -0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663   -2.6887   -0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974   -1.9761   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -3.1394    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    0.9493    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    2.0298    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    2.7112    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    2.6935   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    2.9218    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    3.3914   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.7085   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -1.0693   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747    0.9116   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   -0.7732   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    0.9028    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -0.8030    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.2556   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -1.1764    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    0.3047    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    1.5840    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    0.5671    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -3.3770    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    0.9041   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881   -3.0717    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 19  2  1  0
 18  5  1  0
 13  7  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 16 45  1  0
 21 46  1  0
 25 47  1  0
M  CHG  2  19   1  20  -1
M  END


  Mrv1652309112102582D          

 27 30  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  5  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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  CHG  2   7   1  27  -1
M  END
> <DATABASE_ID>
HMDB0247816

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC2=C3C(=CC(F)=C2N2CCN(C)CC2)C(=O)C(=C[N+]13[O-])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN3O5/c1-10-9-27-17-14(21-5-3-20(2)4-6-21)13(19)7-11-15(17)22(10,26)8-12(16(11)23)18(24)25/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)

> <INCHI_KEY>
PJOQXZCMWWHFDP-UHFFFAOYSA-N

> <FORMULA>
C18H20FN3O5

> <MOLECULAR_WEIGHT>
377.372

> <EXACT_MASS>
377.138698919

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.3263686985641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-carboxy-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraen-1-ium-1-olate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-3.1937927800932426

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.975200770603323

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.957193335330952

> <JCHEM_PKA_STRONGEST_BASIC>
5.932780803451115

> <JCHEM_POLAR_SURFACE_AREA>
93.14

> <JCHEM_REFRACTIVITY>
105.87479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-carboxy-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraen-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247816
     RDKit          3D
7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.8182    1.8959    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    1.9753   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.5131   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5557   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    0.2382   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.5785   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -0.0736   -0.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.1821   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.1106   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -0.5222    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -0.0202    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -0.2059    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    0.5619    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -1.8862    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -2.6572    0.4565 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -2.3674    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -1.5039   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -0.2141   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.6760   -1.0094 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4149    0.9420   -2.3515 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9857    0.2090   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -1.0173   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446   -1.4071   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -0.5813   -0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663   -2.6887   -0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974   -1.9761   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -3.1394    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    0.9493    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    2.0298    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    2.7112    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    2.6935   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    2.9218    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    3.3914   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.7085   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -1.0693   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747    0.9116   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   -0.7732   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    0.9028    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -0.8030    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.2556   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -1.1764    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    0.3047    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    1.5840    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    0.5671    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -3.3770    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    0.9041   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881   -3.0717    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 19  2  1  0
 18  5  1  0
 13  7  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 16 45  1  0
 21 46  1  0
 25 47  1  0
M  CHG  2  19   1  20  -1
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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       5.335  -3.080   0.000  0.00  0.00           F+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8   27                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14    5   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   14                                                            
CONECT   24    9   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    7                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0247816
HETATM    1  C1  UNL     1      -2.818   1.896   1.114  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.518   1.975  -0.353  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.134   2.513  -0.546  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.191   1.556  -0.991  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.342   0.238  -0.612  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.685  -0.578  -0.254  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.010  -0.074  -0.264  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.802  -0.182  -1.464  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.275  -0.111  -1.208  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.707  -0.522   0.068  1.00  0.00           N  
HETATM   11  C8  UNL     1       6.053  -0.020   0.300  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.889  -0.206   1.175  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.648   0.562   0.872  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.408  -1.886   0.109  1.00  0.00           C  
HETATM   15  F1  UNL     1       1.467  -2.657   0.456  1.00  0.00           F  
HETATM   16  C12 UNL     1      -0.878  -2.367   0.114  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.911  -1.504  -0.258  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.679  -0.214  -0.621  1.00  0.00           C  
HETATM   19  N3  UNL     1      -2.690   0.676  -1.009  1.00  0.00           N1+
HETATM   20  O2  UNL     1      -2.415   0.942  -2.351  1.00  0.00           O1-
HETATM   21  C15 UNL     1      -3.986   0.209  -0.969  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.317  -1.017  -0.631  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.745  -1.407  -0.626  1.00  0.00           C  
HETATM   24  O3  UNL     1      -6.597  -0.581  -0.936  1.00  0.00           O  
HETATM   25  O4  UNL     1      -6.066  -2.689  -0.271  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.297  -1.976  -0.248  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.572  -3.139   0.074  1.00  0.00           O  
HETATM   28  H1  UNL     1      -2.399   0.949   1.511  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.878   2.030   1.355  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.236   2.711   1.611  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.239   2.693  -0.792  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.786   2.922   0.449  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.174   3.391  -1.233  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.521   0.708  -2.100  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.518  -1.069  -2.083  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.675   0.912  -1.418  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.770  -0.773  -1.976  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.050   0.903   0.930  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.673  -0.803   0.793  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.566   0.256  -0.650  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.566  -1.176   1.655  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.480   0.305   1.991  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.931   1.584   0.558  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.005   0.567   1.777  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.103  -3.377   0.394  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.840   0.904  -1.239  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.888  -3.072   0.634  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   19   31
CONECT    3    4   32   33
CONECT    4    5
CONECT    5    6    6   18
CONECT    6    7   14
CONECT    7    8   13
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   12
CONECT   11   38   39   40
CONECT   12   13   41   42
CONECT   13   43   44
CONECT   14   15   16   16
CONECT   16   17   45
CONECT   17   18   18   26
CONECT   18   19
CONECT   19   20   21
CONECT   21   22   22   46
CONECT   22   23   26
CONECT   23   24   24   25
CONECT   25   47
CONECT   26   27   27
END

HMDB0247816
     RDKit          3D
7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.8182    1.8959    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    1.9753   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.5131   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5557   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    0.2382   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.5785   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -0.0736   -0.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.1821   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.1106   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -0.5222    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -0.0202    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -0.2059    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    0.5619    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -1.8862    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -2.6572    0.4565 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -2.3674    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -1.5039   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -0.2141   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.6760   -1.0094 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4149    0.9420   -2.3515 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9857    0.2090   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -1.0173   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446   -1.4071   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -0.5813   -0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663   -2.6887   -0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974   -1.9761   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -3.1394    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    0.9493    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    2.0298    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    2.7112    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    2.6935   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    2.9218    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    3.3914   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.7085   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -1.0693   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747    0.9116   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   -0.7732   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    0.9028    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -0.8030    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.2556   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -1.1764    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    0.3047    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    1.5840    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    0.5671    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -3.3770    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    0.9041   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881   -3.0717    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 19  2  1  0
 18  5  1  0
 13  7  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 16 45  1  0
 21 46  1  0
 25 47  1  0
M  CHG  2  19   1  20  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylate, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide	Generator
7-Fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-1,10-dioxo-4-oxa-1-azatricyclo[7.3.1.0,]trideca-5(13),6,8,11-tetraene-11-carboxylate	HMDB
Ofloxacin N-oxide	HMDB
Ofloxacin N-oxide, (+-)-isomer	HMDB

Chemical Formula

C₁₈H₂₀FN₃O₅

Average Molecular Weight

377.372

Monoisotopic Molecular Weight

377.138698919

IUPAC Name

11-carboxy-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraen-1-ium-1-olate

Traditional Name

11-carboxy-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraen-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

CC1COC2=C3C(=CC(F)=C2N2CCN(C)CC2)C(=O)C(=C[N+]13[O-])C(O)=O

InChI Identifier

InChI=1S/C18H20FN3O5/c1-10-9-27-17-14(21-5-3-20(2)4-6-21)13(19)7-11-15(17)22(10,26)8-12(16(11)23)18(24)25/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)

InChI Key

PJOQXZCMWWHFDP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-3-carboxylic acid
N-arylpiperazine
Fluoroquinolone
Quinolone
Dihydroquinolone
Aminoquinoline
Dihydroquinoline
Benzoxazine
Benzomorpholine
Dialkylarylamine
Aryl ketone
Tertiary aliphatic/aromatic amine
N-alkylpiperazine
N-methylpiperazine
Alkyl aryl ether
Benzenoid
Piperazine
Oxazinane
1,4-diazinane
Aryl halide
Aryl fluoride
Amino acid
Tertiary aliphatic amine
Tertiary amine
Ketone
Amino acid or derivatives
Oxacycle
Azacycle
Trisubstituted n-oxide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
N-oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Amine
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)

Source

Exogenous

Exogenous (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	0.76	ALOGPS
logP	-3.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
pKa (Strongest Basic)	5.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	105.87 m³·mol⁻¹	ChemAxon
Polarizability	37.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]-	219.288	30932474
DeepCCS	[M+Na]+	195.454	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	187.8	32859911
AllCCS	[M+Na]+	188.6	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	187.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.2259 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.23 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide,1TMS,isomer #1	CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2[N+]1([O-])C=C(C(=O)O[Si](C)(C)C)C3=O	2974.9	Semi standard non polar	33892256
7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide,1TMS,isomer #1	CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2[N+]1([O-])C=C(C(=O)O[Si](C)(C)C)C3=O	2759.6	Standard non polar	33892256
7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide,1TMS,isomer #1	CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2[N+]1([O-])C=C(C(=O)O[Si](C)(C)C)C3=O	3719.4	Standard polar	33892256
7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide,1TBDMS,isomer #1	CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2[N+]1([O-])C=C(C(=O)O[Si](C)(C)C(C)(C)C)C3=O	3200.0	Semi standard non polar	33892256
7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide,1TBDMS,isomer #1	CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2[N+]1([O-])C=C(C(=O)O[Si](C)(C)C(C)(C)C)C3=O	2958.7	Standard non polar	33892256
7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide,1TBDMS,isomer #1	CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2[N+]1([O-])C=C(C(=O)O[Si](C)(C)C(C)(C)C)C3=O	3806.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-1019000000-a7b230d253c5aa35f637	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

128921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146154

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 7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide (HMDB0247816)

MOL for HMDB0247816 (7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide)

3D MOL for HMDB0247816 (7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide)

3D SDF for HMDB0247816 (7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide)

3D-SDF for HMDB0247816 (7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide)

PDB for HMDB0247816 (7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide)

3D PDB for HMDB0247816 (7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide)

SMILES for HMDB0247816 (7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide)

INCHI for HMDB0247816 (7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide)

Structure for HMDB0247816 (7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide)

3D Structure for HMDB0247816 (7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, N-oxide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

NMR Spectra