Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:14:22 UTC |
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Update Date | 2021-09-26 22:56:47 UTC |
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HMDB ID | HMDB0247229 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Acetamidonitrazepam |
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Description | N-(2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-7-yl)ethanimidic acid 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 very few articles have been published on N-(2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-7-yl)ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-acetamidonitrazepam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Acetamidonitrazepam 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. |
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Structure | CC(=O)NC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1 InChI=1S/C17H15N3O2/c1-11(21)19-13-7-8-15-14(9-13)17(18-10-16(22)20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22) |
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Synonyms | Value | Source |
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N-(2-Hydroxy-5-phenyl-3H-1,4-benzodiazepin-7-yl)ethanimidate | Generator | 7-Acetylaminonitrazepam | MeSH |
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Chemical Formula | C17H15N3O2 |
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Average Molecular Weight | 293.326 |
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Monoisotopic Molecular Weight | 293.116426735 |
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IUPAC Name | N-(2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-7-yl)acetamide |
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Traditional Name | N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-7-yl)acetamide |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)NC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1 |
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InChI Identifier | InChI=1S/C17H15N3O2/c1-11(21)19-13-7-8-15-14(9-13)17(18-10-16(22)20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22) |
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InChI Key | JHTJXLGLYZQIGI-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
- N-acetylarylamine
- N-arylamide
- Monocyclic benzene moiety
- Benzenoid
- Acetamide
- Carboxamide group
- Ketimine
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Imine
- Organic nitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- 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 | |
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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 | Not Available | 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-Acetamidonitrazepam,1TMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C | 2793.2 | Semi standard non polar | 33892256 | 7-Acetamidonitrazepam,1TMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C | 2661.8 | Standard non polar | 33892256 | 7-Acetamidonitrazepam,1TMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C | 4331.8 | Standard polar | 33892256 | 7-Acetamidonitrazepam,1TMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C | 2822.0 | Semi standard non polar | 33892256 | 7-Acetamidonitrazepam,1TMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C | 2744.6 | Standard non polar | 33892256 | 7-Acetamidonitrazepam,1TMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C | 3957.9 | Standard polar | 33892256 | 7-Acetamidonitrazepam,2TMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C)[Si](C)(C)C | 2580.0 | Semi standard non polar | 33892256 | 7-Acetamidonitrazepam,2TMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C)[Si](C)(C)C | 2755.9 | Standard non polar | 33892256 | 7-Acetamidonitrazepam,2TMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C)[Si](C)(C)C | 3629.5 | Standard polar | 33892256 | 7-Acetamidonitrazepam,1TBDMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C(C)(C)C | 3006.0 | Semi standard non polar | 33892256 | 7-Acetamidonitrazepam,1TBDMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C(C)(C)C | 2878.1 | Standard non polar | 33892256 | 7-Acetamidonitrazepam,1TBDMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C(C)(C)C | 4386.2 | Standard polar | 33892256 | 7-Acetamidonitrazepam,1TBDMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C | 3122.8 | Semi standard non polar | 33892256 | 7-Acetamidonitrazepam,1TBDMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C | 2952.4 | Standard non polar | 33892256 | 7-Acetamidonitrazepam,1TBDMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C | 4001.6 | Standard polar | 33892256 | 7-Acetamidonitrazepam,2TBDMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3028.9 | Semi standard non polar | 33892256 | 7-Acetamidonitrazepam,2TBDMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3201.2 | Standard non polar | 33892256 | 7-Acetamidonitrazepam,2TBDMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3736.9 | Standard polar | 33892256 |
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