A1H1H
Summary
| Name: | (~{E})-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2~{R},3~{S})-2-methyl-3-oxidanyl-4-oxidanylidene-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enamide |
| Synonyms: | GW409544 |
| Formula: | C23 H24 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 420.461 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2~{R},3~{S})-2-methyl-3-oxidanyl-4-oxidanylidene-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H24N4O4/c1-13-16-6-4-5-7-18(16)31-19(13)12-27(3)20(28)9-8-15-10-17-22(24-11-15)26-23(30)21(29)14(2)25-17/h4-11,14,21,25,29H,12H2,1-3H3,(H,24,26,30)/b9-8+/t14-,21+/m1/s1 |
| InChIKey | InChI | 1.06 | YEFHSSWFLULRED-UGZSOSCUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1Nc2cc(\C=C\C(=O)N(C)Cc3oc4ccccc4c3C)cnc2NC(=O)[C@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1Nc2cc(C=CC(=O)N(C)Cc3oc4ccccc4c3C)cnc2NC(=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)[C@H]([C@H](N4)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2ccccc2oc1CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)C(C(N4)C)O |
