A1ITJ
Summary
| Name: | (5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-5-carboxamide |
| Formula: | C23 H28 Br Cl N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 507.851 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H28BrClN4O2/c1-3-16-11-19(24)6-5-17(16)15-29-10-9-28(8-7-21(29)22(30)27-4-2)23(31)18-12-20(25)14-26-13-18/h5-6,11-14,21H,3-4,7-10,15H2,1-2H3,(H,27,30)/t21-/m1/s1 |
| InChIKey | InChI | 1.06 | LNSKXOLGTQJMBP-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)[C@H]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc(Cl)c3 |
| SMILES | CACTVS | 3.385 | CCNC(=O)[CH]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cc(ccc1CN2CCN(CC[C@@H]2C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cc(ccc1CN2CCN(CCC2C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br |
