A1EB7
Summary
| Name: | Balovaptan |
| Synonyms: | 8-chloranyl-5-methyl-1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine |
| Formula: | C22 H24 Cl N5 O |
| Formal charge: | 0 |
| Formula weight: | 409.912 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 8-chloranyl-5-methyl-1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18- |
| InChIKey | InChI | 1.06 | GMPZPHGHNDMRKL-RZDIXWSQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1Cc2nnc([C@@H]3CC[C@H](CC3)Oc4ccccn4)n2c5ccc(Cl)cc5C1 |
| SMILES | CACTVS | 3.385 | CN1Cc2nnc([CH]3CC[CH](CC3)Oc4ccccn4)n2c5ccc(Cl)cc5C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1Cc2cc(ccc2-n3c(nnc3C4CCC(CC4)Oc5ccccn5)C1)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1Cc2cc(ccc2-n3c(nnc3C4CCC(CC4)Oc5ccccn5)C1)Cl |
