Y8U
Summary
| Name: | tert-butyl (5S,8M,12aR)-8-(4-chloro-2-fluorophenyl)-6,12-dioxo-3,4,6,11,12,12a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-2(1H)-carboxylate |
| Formula: | C23 H23 Cl F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 459.898 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl (5S,8M,12aR)-8-(4-chloro-2-fluorophenyl)-6,12-dioxo-3,4,6,11,12,12a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-2(1H)-carboxylate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl (4~{a}~{R})-9-(4-chloranyl-2-fluoranyl-phenyl)-5,11-bis(oxidanylidene)-2,4,4~{a},6-tetrahydro-1~{H}-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(c(F)c1)c1ccc2NC(=O)C3CN(CCN3C(=O)c2c1)C(=O)OC(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C23H23ClFN3O4/c1-23(2,3)32-22(31)27-8-9-28-19(12-27)20(29)26-18-7-4-13(10-16(18)21(28)30)15-6-5-14(24)11-17(15)25/h4-7,10-11,19H,8-9,12H2,1-3H3,(H,26,29)/t19-/m1/s1 |
| InChIKey | InChI | 1.06 | BUYGMXFBMPEQNR-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCN2[C@H](C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(Cl)cc4F |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCN2[CH](C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(Cl)cc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N1CCN2[C@H](C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(cc4F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N1CCN2C(C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(cc4F)Cl |
