7X9
(12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
| Created: | 2021-09-09 |
| Last modified: | 2022-09-14 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 31 |
| Chiral Atom Count | 1 |
| Bond Count | 33 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | (12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid |
| Systematic Name (OpenEye OEToolkits) | (12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid |
| Formula | C14 H12 F N O3 |
| Molecular Weight | 261.248 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[CH]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F |
| InChI | InChI | 1.03 | InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1 |
| InChIKey | InChI | 1.03 | DPSPPJIUMHPXMA-SSDOTTSWSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 6604404 |
| ChEMBL | CHEMBL1572972 |
| ChEBI | CHEBI:85273 |
