A1CII
Summary
| Name: | 1-[(4aR,10P,13R)-10-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-chloro-9-fluoro-1,2,4a,5-tetrahydropyrazino[1',2':4,5][1,4]oxazino[2,3-c]quinolin-3(4H)-yl]prop-2-en-1-one |
| Formula: | C25 H20 Cl F5 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 538.897 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(4aR,10P,13R)-10-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-chloro-9-fluoro-1,2,4a,5-tetrahydropyrazino[1',2':4,5][1,4]oxazino[2,3-c]quinolin-3(4H)-yl]prop-2-en-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(7~{R})-15-[5-azanyl-4-fluoranyl-3-methyl-2-(trifluoromethyl)phenyl]-16-chloranyl-14-fluoranyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1(18),10,12,14,16-pentaen-5-yl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)c1c(C)c(F)c(N)cc1c1c(Cl)cc2c3c(cnc2c1F)OCC1CN(CCN13)C(=O)C=C |
| InChI | InChI | 1.06 | InChI=1S/C25H20ClF5N4O2/c1-3-18(36)34-4-5-35-12(9-34)10-37-17-8-33-23-14(24(17)35)6-15(26)19(22(23)28)13-7-16(32)21(27)11(2)20(13)25(29,30)31/h3,6-8,12H,1,4-5,9-10,32H2,2H3/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | DNDDKPAWCOTOAU-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(F)c(N)cc(c2c(Cl)cc3c(ncc4OC[C@H]5CN(CCN5c34)C(=O)C=C)c2F)c1C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1c(F)c(N)cc(c2c(Cl)cc3c(ncc4OC[CH]5CN(CCN5c34)C(=O)C=C)c2F)c1C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(cc(c1F)N)c2c(cc3c(c2F)ncc4c3N5CCN(C[C@@H]5CO4)C(=O)C=C)Cl)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(cc(c1F)N)c2c(cc3c(c2F)ncc4c3N5CCN(CC5CO4)C(=O)C=C)Cl)C(F)(F)F |
