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 00:14:15 UTC |
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Update Date | 2021-09-26 22:56:47 UTC |
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HMDB ID | HMDB0247227 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Acetamidoclonazepam |
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Description | N-[5-(2-chlorophenyl)-2-hydroxy-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-[5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-7-yl]ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-acetamidoclonazepam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Acetamidoclonazepam 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=C2Cl)C=C1 InChI=1S/C17H14ClN3O2/c1-10(22)20-11-6-7-15-13(8-11)17(19-9-16(23)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,20,22)(H,21,23) |
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Synonyms | Value | Source |
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N-[5-(2-Chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-7-yl]ethanimidate | Generator | 7-AACLZ | MeSH |
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Chemical Formula | C17H14ClN3O2 |
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Average Molecular Weight | 327.77 |
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Monoisotopic Molecular Weight | 327.0774544 |
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IUPAC Name | N-[5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]acetamide |
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Traditional Name | N-[5-(2-chlorophenyl)-2-oxo-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=C2Cl)C=C1 |
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InChI Identifier | InChI=1S/C17H14ClN3O2/c1-10(22)20-11-6-7-15-13(8-11)17(19-9-16(23)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,20,22)(H,21,23) |
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InChI Key | CSSPKOOFFDJUJC-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
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Acetamide
- Carboxamide group
- Ketimine
- Secondary carboxylic acid amide
- Lactam
- Carboxylic acid derivative
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organopnictogen compound
- Imine
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- 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-Acetamidoclonazepam,1TMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3Cl)C2=C1)[Si](C)(C)C | 2894.8 | Semi standard non polar | 33892256 | 7-Acetamidoclonazepam,1TMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3Cl)C2=C1)[Si](C)(C)C | 2765.6 | Standard non polar | 33892256 | 7-Acetamidoclonazepam,1TMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3Cl)C2=C1)[Si](C)(C)C | 4784.5 | Standard polar | 33892256 | 7-Acetamidoclonazepam,1TMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C | 2978.5 | Semi standard non polar | 33892256 | 7-Acetamidoclonazepam,1TMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C | 2818.8 | Standard non polar | 33892256 | 7-Acetamidoclonazepam,1TMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C | 4291.2 | Standard polar | 33892256 | 7-Acetamidoclonazepam,2TMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C)[Si](C)(C)C | 2768.5 | Semi standard non polar | 33892256 | 7-Acetamidoclonazepam,2TMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C)[Si](C)(C)C | 2821.3 | Standard non polar | 33892256 | 7-Acetamidoclonazepam,2TMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C)[Si](C)(C)C | 3863.8 | Standard polar | 33892256 | 7-Acetamidoclonazepam,1TBDMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3Cl)C2=C1)[Si](C)(C)C(C)(C)C | 3090.6 | Semi standard non polar | 33892256 | 7-Acetamidoclonazepam,1TBDMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3Cl)C2=C1)[Si](C)(C)C(C)(C)C | 2969.7 | Standard non polar | 33892256 | 7-Acetamidoclonazepam,1TBDMS,isomer #1 | CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3Cl)C2=C1)[Si](C)(C)C(C)(C)C | 4785.9 | Standard polar | 33892256 | 7-Acetamidoclonazepam,1TBDMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C(C)(C)C | 3202.2 | Semi standard non polar | 33892256 | 7-Acetamidoclonazepam,1TBDMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C(C)(C)C | 3013.5 | Standard non polar | 33892256 | 7-Acetamidoclonazepam,1TBDMS,isomer #2 | CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C(C)(C)C | 4293.8 | Standard polar | 33892256 | 7-Acetamidoclonazepam,2TBDMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3105.7 | Semi standard non polar | 33892256 | 7-Acetamidoclonazepam,2TBDMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3244.0 | Standard non polar | 33892256 | 7-Acetamidoclonazepam,2TBDMS,isomer #1 | CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1Cl)=NCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3909.5 | Standard polar | 33892256 |
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