A1JPU
Summary
| Name: | ~{N}-[(~{S})-[3-[[7-bromanyl-3-methyl-2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-1~{H}-1,2,4-triazol-5-yl]-cyclohexyl-methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide |
| Formula: | C23 H25 Br N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 557.4 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(~{S})-[3-[[7-bromanyl-3-methyl-2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-1~{H}-1,2,4-triazol-5-yl]-cyclohexyl-methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H25BrN8O4/c1-12-18(30-36-29-12)21(33)26-19(13-6-4-3-5-7-13)20-25-17(27-28-20)11-32-16-10-14(24)8-9-15(16)22(34)31(2)23(32)35/h8-10,13,19H,3-7,11H2,1-2H3,(H,26,33)(H,25,27,28)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | CLWYQYJCARADES-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(Cc2n[nH]c(n2)[C@@H](NC(=O)c3nonc3C)C4CCCCC4)c5cc(Br)ccc5C1=O |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(Cc2n[nH]c(n2)[CH](NC(=O)c3nonc3C)C4CCCCC4)c5cc(Br)ccc5C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(non1)C(=O)N[C@H](c2[nH]nc(n2)CN3c4cc(ccc4C(=O)N(C3=O)C)Br)C5CCCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(non1)C(=O)NC(c2[nH]nc(n2)CN3c4cc(ccc4C(=O)N(C3=O)C)Br)C5CCCCC5 |
