MKW
Summary
| Name: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one |
| Formula: | C25 H24 Cl N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 461.943 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/C25H24ClN5O2/c1-3-23(32)30-6-7-31-15(12-30)13-33-22-11-27-21-9-16(19(26)8-17(21)25(22)31)24-14(2)4-5-20-18(24)10-28-29-20/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3,(H,28,29)/t15-/m1/s1 |
| InChIKey | InChI | 1.03 | FXHOZGODUVOVIF-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCN2[C@@H](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCN2[CH](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN2c3c4cc(c(cc4ncc3OC[C@H]2C1)c5c(ccc6c5c[nH]n6)C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN2c3c4cc(c(cc4ncc3OCC2C1)c5c(ccc6c5c[nH]n6)C)Cl |
