A1ECF
Summary
| Name: | Tolvaptan |
| Synonyms: | N-[4-[[(5S)-7-chloranyl-5-oxidanyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]-3-methyl-phenyl]-2-methyl-benzamide |
| Formula: | C26 H25 Cl N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 448.941 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[[(5~{S})-7-chloranyl-5-oxidanyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]-3-methyl-phenyl]-2-methyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | GYHCTFXIZSNGJT-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccccc1C(=O)Nc2ccc(c(C)c2)C(=O)N3CCC[C@H](O)c4cc(Cl)ccc34 |
| SMILES | CACTVS | 3.385 | Cc1ccccc1C(=O)Nc2ccc(c(C)c2)C(=O)N3CCC[CH](O)c4cc(Cl)ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1C(=O)Nc2ccc(c(c2)C)C(=O)N3CCC[C@@H](c4c3ccc(c4)Cl)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1C(=O)Nc2ccc(c(c2)C)C(=O)N3CCCC(c4c3ccc(c4)Cl)O |
