NQF
Summary
| Name: | (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide |
| Formula: | C23 H24 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 404.462 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide |
| OpenEye OEToolkits | 2.0.7 | (~{E})-3-[(7~{R})-7-azanyl-8-oxidanylidene-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C |
| InChI | InChI | 1.03 | InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m1/s1 |
| InChIKey | InChI | 1.03 | ZWQNEFFHBSGFHV-RUJXFNLJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)[C@H](N)CCc4c3 |
| SMILES | CACTVS | 3.385 | CN(Cc1oc2ccccc2c1C)C(=O)C=Cc3cnc4NC(=O)[CH](N)CCc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)[C@@H](CC4)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2ccccc2oc1CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)C(CC4)N |
