8FQ
Summary
| Name: | ~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1,2-dihydroisoindole-4-carboxamide |
| Formula: | C24 H27 F N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 466.508 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1,2-dihydroisoindole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H27FN6O3/c1-31-17-9-4-10-18(34-2)21(17)30-22(31)16(8-5-11-27-19(26)12-25)29-23(32)15-7-3-6-14-13-28-24(33)20(14)15/h3-4,6-7,9-10,16H,5,8,11-13H2,1-2H3,(H2,26,27)(H,28,33)(H,29,32)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | DMTSALXYYYZIBF-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc2n(C)c(nc12)[C@H](CCCNC(=N)CF)NC(=O)c3cccc4CNC(=O)c34 |
| SMILES | CACTVS | 3.385 | COc1cccc2n(C)c(nc12)[CH](CCCNC(=N)CF)NC(=O)c3cccc4CNC(=O)c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(\CF)/NCCC[C@@H](c1nc2c(n1C)cccc2OC)NC(=O)c3cccc4c3C(=O)NC4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cn1c2cccc(c2nc1C(CCCNC(=N)CF)NC(=O)c3cccc4c3C(=O)NC4)OC |
