A1IVK
Summary
| Name: | (2~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-2-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 | (2~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H28BrClN4O2/c1-3-16-10-19(24)7-6-17(16)14-28-8-5-9-29(21(15-28)22(30)27-4-2)23(31)18-11-20(25)13-26-12-18/h6-7,10-13,21H,3-5,8-9,14-15H2,1-2H3,(H,27,30)/t21-/m1/s1 |
| InChIKey | InChI | 1.06 | YIKIBEUOQMFPOE-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)[C@H]1CN(CCCN1C(=O)c2cncc(Cl)c2)Cc3ccc(Br)cc3CC |
| SMILES | CACTVS | 3.385 | CCNC(=O)[CH]1CN(CCCN1C(=O)c2cncc(Cl)c2)Cc3ccc(Br)cc3CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cc(ccc1CN2CCCN([C@H](C2)C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cc(ccc1CN2CCCN(C(C2)C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br |
