XOI
Summary
| Name: | 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one |
| Formula: | C29 H30 Cl F4 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 636.04 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1c(C)cc(N)nc1c1cc2nc(OCC3CC(F)CN3C)nc3N4CCN(CC4COc(c32)c1Cl)C(=O)C=C |
| InChI | InChI | 1.06 | InChI=1S/C29H30ClF4N7O3/c1-4-21(42)40-5-6-41-17(11-40)13-43-26-22-19(36-28(38-27(22)41)44-12-16-8-15(31)10-39(16)3)9-18(24(26)30)25-23(29(32,33)34)14(2)7-20(35)37-25/h4,7,9,15-17H,1,5-6,8,10-13H2,2-3H3,(H2,35,37)/t15-,16+,17+/m1/s1 |
| InChIKey | InChI | 1.06 | PZUIHLNTKXTHSI-IKGGRYGDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@H](F)C[C@H]1COc2nc3cc(c(Cl)c4OC[C@@H]5CN(CCN5c(n2)c34)C(=O)C=C)c6nc(N)cc(C)c6C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN1C[CH](F)C[CH]1COc2nc3cc(c(Cl)c4OC[CH]5CN(CCN5c(n2)c34)C(=O)C=C)c6nc(N)cc(C)c6C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1C(F)(F)F)c2cc3c4c(c2Cl)OC[C@@H]5CN(CCN5c4nc(n3)OC[C@@H]6C[C@H](CN6C)F)C(=O)C=C)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1C(F)(F)F)c2cc3c4c(c2Cl)OCC5CN(CCN5c4nc(n3)OCC6CC(CN6C)F)C(=O)C=C)N |
