A1J20
Summary
| Name: | ~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide |
| Formula: | C35 H36 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 608.684 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H36N4O6/c40-17-3-1-2-4-33(42)38-16-15-25-18-28(11-9-27(25)21-38)36-34(43)24-7-5-23(6-8-24)20-39(29-12-13-29)35(44)26-10-14-30-31(19-26)45-22-32(41)37-30/h5-11,14-16,18-19,29,40H,1-4,12-13,17,20-22H2,(H,36,43)(H,37,41) |
| InChIKey | InChI | 1.06 | DEWAWAOVHSEUOF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCCCCC(=O)N1Cc2ccc(NC(=O)c3ccc(CN(C4CC4)C(=O)c5ccc6NC(=O)COc6c5)cc3)cc2C=C1 |
| SMILES | CACTVS | 3.385 | OCCCCCC(=O)N1Cc2ccc(NC(=O)c3ccc(CN(C4CC4)C(=O)c5ccc6NC(=O)COc6c5)cc3)cc2C=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccc6c(c5)C=CN(C6)C(=O)CCCCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccc6c(c5)C=CN(C6)C(=O)CCCCCO |
