TQX
Summary
| Name: | (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid |
| Formula: | C26 H28 F N O4 |
| Formal charge: | 0 |
| Formula weight: | 437.503 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3cc(F)c2OCCCc2c3C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H28FNO4/c1-14-16-10-8-12-31-23(16)19(27)13-18(14)22-17-9-6-7-11-20(17)28-15(2)21(22)24(25(29)30)32-26(3,4)5/h6-7,9,11,13,24H,8,10,12H2,1-5H3,(H,29,30)/t24-/m0/s1 |
| InChIKey | InChI | 1.03 | FPVPQIOUSAJQDM-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1nc2ccccc2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O |
| SMILES | CACTVS | 3.370 | Cc1nc2ccccc2c(c3cc(F)c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(cc(c2c1CCCO2)F)c3c4ccccc4nc(c3[C@@H](C(=O)O)OC(C)(C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(cc(c2c1CCCO2)F)c3c4ccccc4nc(c3C(C(=O)O)OC(C)(C)C)C |
