VLE
Summary
| Name: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one |
| Formula: | C25 H25 Cl N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 476.958 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H25ClN6O2/c1-3-20(33)31-7-8-32-15(12-31)6-9-34-24-22-19(27-13-28-25(22)32)10-16(23(24)26)21-14(2)4-5-18-17(21)11-29-30-18/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3,(H,29,30)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | NEZLXNUXFYWZNP-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN2c3c4c(cc(c(c4OCC[C@H]2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN2c3c4c(cc(c(c4OCCC2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3 |
