A1L5L
Summary
| Name: | quabodepistat |
| Synonyms: | 5-[[(3~{R},4~{R})-1-[4-chloranyl-2,6-bis(fluoranyl)phenyl]-3,4-bis(oxidanyl)piperidin-4-yl]methoxy]-8-fluoranyl-3,4-dihydro-1~{H}-quinolin-2-one OPC-167832 |
| Formula: | C21 H20 Cl F3 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 456.843 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[[(3~{R},4~{R})-1-[4-chloranyl-2,6-bis(fluoranyl)phenyl]-3,4-bis(oxidanyl)piperidin-4-yl]methoxy]-8-fluoranyl-3,4-dihydro-1~{H}-quinolin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H20ClF3N2O4/c22-11-7-14(24)20(15(25)8-11)27-6-5-21(30,17(28)9-27)10-31-16-3-2-13(23)19-12(16)1-4-18(29)26-19/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | XZISSTDXPBUCJA-DYESRHJHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1CN(CC[C@@]1(O)COc2ccc(F)c3NC(=O)CCc23)c4c(F)cc(Cl)cc4F |
| SMILES | CACTVS | 3.385 | O[CH]1CN(CC[C]1(O)COc2ccc(F)c3NC(=O)CCc23)c4c(F)cc(Cl)cc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1OC[C@@]3(CCN(C[C@H]3O)c4c(cc(cc4F)Cl)F)O)CCC(=O)N2)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1OCC3(CCN(CC3O)c4c(cc(cc4F)Cl)F)O)CCC(=O)N2)F |
