ELV
Summary
| Name: | 6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
| Synonyms: | Elvitegravir GS9137; JTK 303 |
| Formula: | C23 H23 Cl F N O5 |
| Formal charge: | 0 |
| Formula weight: | 447.884 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(2S)-1-hydroxy-3-methyl-butan-2-yl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)[C@H](CO)C(C)C |
| SMILES | CACTVS | 3.352 | COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)[CH](CO)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)[C@@H](CO)N1C=C(C(=O)c2c1cc(c(c2)Cc3cccc(c3F)Cl)OC)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)C(CO)N1C=C(C(=O)c2c1cc(c(c2)Cc3cccc(c3F)Cl)OC)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | JUZYLCPPVHEVSV-LJQANCHMSA-N |
