A1A8U
Summary
| Name: | (2aS,4aR,10bS,11S,12R)-4a-(2,2-difluoroethyl)-16-hydroxy-2-methyl-2,2a,3,4,4a,5,6,10b-octahydrobenzo[h]pyrido[1',2':1,6][1,2,4]triazino[2,3-a]quinoline-1,15-dione |
| Formula: | C22 H23 F2 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 415.433 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2aS,4aR,10bS,11S,12R)-4a-(2,2-difluoroethyl)-16-hydroxy-2-methyl-2,2a,3,4,4a,5,6,10b-octahydrobenzo[h]pyrido[1',2':1,6][1,2,4]triazino[2,3-a]quinoline-1,15-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)CC12CCc3ccccc3C2N2N3C=CC(=O)C(O)=C3C(=O)N(C)C2CC1 |
| InChI | InChI | 1.06 | InChI=1S/C22H23F2N3O3/c1-25-17-7-10-22(12-16(23)24)9-6-13-4-2-3-5-14(13)20(22)27(17)26-11-8-15(28)19(29)18(26)21(25)30/h2-5,8,11,16-17,20,29H,6-7,9-10,12H2,1H3/t17-,20+,22+/m0/s1 |
| InChIKey | InChI | 1.06 | LMCZKNOBXDZFOL-UCNVEGJOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@@H]2CC[C@]3(CCc4ccccc4[C@H]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F |
| SMILES | CACTVS | 3.385 | CN1[CH]2CC[C]3(CCc4ccccc4[CH]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1[C@@H]2CC[C@]3(CCc4ccccc4[C@H]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C2CCC3(CCc4ccccc4C3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F |
