A1H5U
Summary
| Name: | (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one |
| Synonyms: | HYDROXYETHYLAMINE BACE INHIBITOR |
| Formula: | C32 H33 Cl F2 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 639.092 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H33ClF2N6O4/c1-6-24(42)39-14-18(5)40(15-17(39)4)30-19-13-20(33)27-25-21(34)7-8-22(35)29(25)45-12-11-44-23-9-10-36-26(16(2)3)28(23)41(31(19)37-27)32(43)38-30/h7-10,13,16-18H,6,11-12,14-15H2,1-5H3/t17-,18+/m1/s1 |
| InChIKey | InChI | 1.06 | ZCLGGAMHRVYGDO-MSOLQXFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1C[C@H](C)N(C[C@H]1C)C2=NC(=O)[N@@]3c4nc(c(Cl)cc24)c5c(F)ccc(F)c5OCCOc6ccnc(C(C)C)c36 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1C[CH](C)N(C[CH]1C)C2=NC(=O)[N]3c4nc(c(Cl)cc24)c5c(F)ccc(F)c5OCCOc6ccnc(C(C)C)c36 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1C[C@@H](N(C[C@H]1C)C2=NC(=O)N3c4c(ccnc4C(C)C)OCCOc5c(ccc(c5-c6c(cc2c3n6)Cl)F)F)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CC(N(CC1C)C2=NC(=O)N3c4c(ccnc4C(C)C)OCCOc5c(ccc(c5-c6c(cc2c3n6)Cl)F)F)C |
