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 00:58:11 UTC |
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Update Date | 2021-09-26 22:57:42 UTC |
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HMDB ID | HMDB0247816 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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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 |
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Description | 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-1,10-dioxo-4-oxa-1λ⁵-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid 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 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-1,10-dioxo-4-oxa-1λ⁵-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid. 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. |
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Structure | CC1COC2=C3C(=CC(F)=C2N2CCN(C)CC2)C(=O)C(=C[N+]13[O-])C(O)=O 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) |
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Synonyms | Value | Source |
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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 | Generator | 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 | Ofloxacin N-oxide | MeSH, HMDB | Ofloxacin N-oxide, (+-)-isomer | MeSH, HMDB |
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Chemical Formula | C18H20FN3O5 |
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Average Molecular Weight | 377.372 |
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Monoisotopic Molecular Weight | 377.138698919 |
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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 |
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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 |
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CAS Registry Number | Not Available |
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SMILES | CC1COC2=C3C(=CC(F)=C2N2CCN(C)CC2)C(=O)C(=C[N+]13[O-])C(O)=O |
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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) |
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InChI Key | PJOQXZCMWWHFDP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Quinoline carboxylic acids |
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Direct Parent | Quinoline carboxylic acids |
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Alternative Parents | |
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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
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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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 |
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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 - 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 SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 |
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