XOI
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
| Created: | 2023-11-06 |
| Last modified: | 2023-12-20 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 74 |
| Chiral Atom Count | 3 |
| Bond Count | 79 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C29 H30 Cl F4 N7 O3 |
| Molecular Weight | 636.04 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| 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 |
| 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 | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1C(F)(F)F)c2cc3c4c(c2Cl)OCC5CN(CCN5c4nc(n3)OCC6CC(CN6C)F)C(=O)C=C)N |
| Canonical SMILES | 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 |
| Canonical SMILES | 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 |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 169488820 |
