A1DCJ
Summary
| Name: | (3S,4R,7aR,9S,11aR)-9-(bis{[4-(trifluoromethyl)phenyl]methyl}amino)-3-(propan-2-yl)octahydro[1,3]oxazolo[2,3-j]quinolin-5(6H)-one |
| Synonyms: | tricyclic spirolactam inhibitor |
| Formula: | C30 H34 F6 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 568.594 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S,4R,7aR,9S,11aR)-9-(bis{[4-(trifluoromethyl)phenyl]methyl}amino)-3-(propan-2-yl)octahydro[1,3]oxazolo[2,3-j]quinolin-5(6H)-one |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S},7~{a}~{R},9~{S},11~{a}~{R})-9-[bis[[4-(trifluoromethyl)phenyl]methyl]amino]-3-propan-2-yl-3,6,7,7~{a},8,9,10,11-octahydro-2~{H}-[1,3]oxazolo[2,3-j]quinolin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)c1ccc(cc1)CN(Cc1ccc(cc1)C(F)(F)F)C1CCC23OCC(N3C(=O)CCC2C1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C30H34F6N2O2/c1-19(2)26-18-40-28-14-13-25(15-24(28)11-12-27(39)38(26)28)37(16-20-3-7-22(8-4-20)29(31,32)33)17-21-5-9-23(10-6-21)30(34,35)36/h3-10,19,24-26H,11-18H2,1-2H3/t24-,25+,26-,28-/m1/s1 |
| InChIKey | InChI | 1.06 | TWHKUZYVAZFHBI-IYOUEGCASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H]1CO[C@]23CC[C@@H](C[C@H]2CCC(=O)N13)N(Cc4ccc(cc4)C(F)(F)F)Cc5ccc(cc5)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1CO[C]23CC[CH](C[CH]2CCC(=O)N13)N(Cc4ccc(cc4)C(F)(F)F)Cc5ccc(cc5)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2C[C@H](CC3)N(Cc4ccc(cc4)C(F)(F)F)Cc5ccc(cc5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C1COC23N1C(=O)CCC2CC(CC3)N(Cc4ccc(cc4)C(F)(F)F)Cc5ccc(cc5)C(F)(F)F |
