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 19:36:07 UTC |
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Update Date | 2021-09-26 23:15:03 UTC |
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HMDB ID | HMDB0258269 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide |
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Description | N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-hexahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboximidic acid belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-hexahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1h-oxazolo[3,4-a]pyrazine-7(3h)-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-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. |
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Structure | FC1=CC=C(CNC(=O)N2CCN3C(C2)C(OC3=O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31) |
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Synonyms | Value | Source |
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N-[(4-Fluorophenyl)methyl]-3-oxo-1,1-diphenyl-hexahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboximidate | Generator | 3-oxo-1,1-Diphenyltetrahydrooxazolo(3,4-a)pyrazine-7-carboxylic acid 4-fluorobenzylamide | MeSH | SHA-68 | MeSH | SHA68 CPD | MeSH |
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Chemical Formula | C26H24FN3O3 |
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Average Molecular Weight | 445.494 |
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Monoisotopic Molecular Weight | 445.180169808 |
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IUPAC Name | N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-hexahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide |
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Traditional Name | N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | FC1=CC=C(CNC(=O)N2CCN3C(C2)C(OC3=O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 |
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InChI Identifier | InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31) |
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InChI Key | SFRQIPRTNYHJHP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- Piperazine-1-carboxamide
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- 1,4-diazinane
- Oxazolidinone
- Piperazine
- Oxazolidine
- Carbamic acid ester
- Urea
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 206.026 | 30932474 | DeepCCS | [M-H]- | 203.631 | 30932474 | DeepCCS | [M-2H]- | 236.514 | 30932474 | DeepCCS | [M+Na]+ | 212.643 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide,1TMS,isomer #1 | C[Si](C)(C)N(CC1=CC=C(F)C=C1)C(=O)N1CCN2C(=O)OC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1 | 3687.5 | Semi standard non polar | 33892256 | N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide,1TMS,isomer #1 | C[Si](C)(C)N(CC1=CC=C(F)C=C1)C(=O)N1CCN2C(=O)OC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1 | 3340.9 | Standard non polar | 33892256 | N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide,1TMS,isomer #1 | C[Si](C)(C)N(CC1=CC=C(F)C=C1)C(=O)N1CCN2C(=O)OC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1 | 4525.4 | Standard polar | 33892256 | N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(F)C=C1)C(=O)N1CCN2C(=O)OC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1 | 3909.5 | Semi standard non polar | 33892256 | N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(F)C=C1)C(=O)N1CCN2C(=O)OC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1 | 3535.7 | Standard non polar | 33892256 | N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(F)C=C1)C(=O)N1CCN2C(=O)OC(C3=CC=CC=C3)(C3=CC=CC=C3)C2C1 | 4552.2 | Standard polar | 33892256 |
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