G7I
Summary
| Name: | Brigimadlin |
| Formula: | C31 H25 Cl2 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 591.46 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 | 1.06 | InChI=1S/C31H25Cl2FN4O3/c1-14-17(29(39)40)8-9-18-23-12-24-28(38(23)36-27(14)18)25(19-3-2-4-21(33)26(19)34)31(37(24)13-15-5-6-15)20-10-7-16(32)11-22(20)35-30(31)41/h2-4,7-11,15,24-25,28H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t24-,25-,28+,31+/m0/s1 |
| InChIKey | InChI | 1.06 | AMTXDBGKYPDTTA-SJVQGLCSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(ccc2c3C[C@H]4[C@H]([C@H](c5cccc(Cl)c5F)[C@@]6(N4CC7CC7)C(=O)Nc8cc(Cl)ccc68)n3nc12)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1c(ccc2c3C[CH]4[CH]([CH](c5cccc(Cl)c5F)[C]6(N4CC7CC7)C(=O)Nc8cc(Cl)ccc68)n3nc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(ccc2c1nn3c2C[C@H]4[C@@H]3[C@@H]([C@]5(N4CC6CC6)c7ccc(cc7NC5=O)Cl)c8cccc(c8F)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(ccc2c1nn3c2CC4C3C(C5(N4CC6CC6)c7ccc(cc7NC5=O)Cl)c8cccc(c8F)Cl)C(=O)O |
