Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-13 11:40:53 UTC |
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Update Date | 2019-07-23 06:35:06 UTC |
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HMDB ID | HMDB0041819 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Aminonitrazepam |
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Description | 7-Aminonitrazepam belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Based on a literature review a significant number of articles have been published on 7-Aminonitrazepam. |
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Structure | NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1 InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19) |
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Synonyms | Value | Source |
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7-Aminonitrazepam | MeSH |
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Chemical Formula | C15H13N3O |
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Average Molecular Weight | 251.2832 |
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Monoisotopic Molecular Weight | 251.105862053 |
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IUPAC Name | 7-amino-5-phenyl-3H-1,4-benzodiazepin-2-ol |
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Traditional Name | 7-amino-5-phenyl-3H-1,4-benzodiazepin-2-ol |
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CAS Registry Number | 4928-02-3 |
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SMILES | NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19) |
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InChI Key | OYOUQHVDCKOOAL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodiazepines |
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Sub Class | 1,4-benzodiazepines |
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Direct Parent | 1,4-benzodiazepines |
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Alternative Parents | |
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Substituents | - 1,4-benzodiazepine
- Alpha-amino acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Amino acid or derivatives
- Carboxamide group
- Ketimine
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organopnictogen compound
- Organic oxygen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Imine
- Amine
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 1.00 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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7-Aminonitrazepam,1TMS,isomer #1 | C[Si](C)(C)OC1=NC2=CC=C(N)C=C2C(C2=CC=CC=C2)=NC1 | 2495.7 | Semi standard non polar | 33892256 | 7-Aminonitrazepam,1TMS,isomer #2 | C[Si](C)(C)NC1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1 | 2648.7 | Semi standard non polar | 33892256 | 7-Aminonitrazepam,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C)CN=C(C3=CC=CC=C3)C2=C1 | 2557.1 | Semi standard non polar | 33892256 | 7-Aminonitrazepam,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C)CN=C(C3=CC=CC=C3)C2=C1 | 2478.6 | Standard non polar | 33892256 | 7-Aminonitrazepam,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C | 2625.8 | Semi standard non polar | 33892256 | 7-Aminonitrazepam,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C | 2521.2 | Standard non polar | 33892256 | 7-Aminonitrazepam,3TMS,isomer #1 | C[Si](C)(C)OC1=NC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C(C2=CC=CC=C2)=NC1 | 2494.5 | Semi standard non polar | 33892256 | 7-Aminonitrazepam,3TMS,isomer #1 | C[Si](C)(C)OC1=NC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C(C2=CC=CC=C2)=NC1 | 2577.0 | Standard non polar | 33892256 | 7-Aminonitrazepam,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(N)C=C2C(C2=CC=CC=C2)=NC1 | 2691.7 | Semi standard non polar | 33892256 | 7-Aminonitrazepam,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1 | 2852.3 | Semi standard non polar | 33892256 | 7-Aminonitrazepam,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C(C)(C)C)CN=C(C3=CC=CC=C3)C2=C1 | 2903.5 | Semi standard non polar | 33892256 | 7-Aminonitrazepam,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C(C)(C)C)CN=C(C3=CC=CC=C3)C2=C1 | 2853.8 | Standard non polar | 33892256 | 7-Aminonitrazepam,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C(C)(C)C | 2944.6 | Semi standard non polar | 33892256 | 7-Aminonitrazepam,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C(C)(C)C | 2922.7 | Standard non polar | 33892256 | 7-Aminonitrazepam,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=CC=C2)=NC1 | 3026.6 | Semi standard non polar | 33892256 | 7-Aminonitrazepam,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=CC=C2)=NC1 | 3140.3 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 7-Aminonitrazepam GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-0590000000-c18af245fff105a846fa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Aminonitrazepam GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9283000000-bb824d946acb95e4aa41 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Aminonitrazepam GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 10V, Positive-QTOF | splash10-0udr-0090000000-92335e97527d8782b828 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 20V, Positive-QTOF | splash10-0udr-0190000000-7e0f28dbc3d623d22a91 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 40V, Positive-QTOF | splash10-00lu-4930000000-089539ec55cbc81e0102 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 10V, Negative-QTOF | splash10-0udi-0090000000-49af2ac13ef6fe96ff12 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 20V, Negative-QTOF | splash10-0udi-0090000000-4c4504d094f42c738921 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 40V, Negative-QTOF | splash10-0006-9330000000-1fcd0cf5f4d1f3ea5c64 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 10V, Positive-QTOF | splash10-0udi-0090000000-5ac07fec739bc205939d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 20V, Positive-QTOF | splash10-0udi-0090000000-5ac07fec739bc205939d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 40V, Positive-QTOF | splash10-0691-3980000000-3827b27ecc12b52ea336 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 10V, Negative-QTOF | splash10-0udi-0090000000-ff6c189860b4f9d71fb8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 20V, Negative-QTOF | splash10-0udi-0090000000-316626af525785fb7dc6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 40V, Negative-QTOF | splash10-05am-2490000000-b9426ec7be79b54303bb | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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