4-{7-butanoyl-3-[(2-methylpropyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzonitrile
Chemical Structure Depiction of
4-{7-butanoyl-3-[(2-methylpropyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzonitrile
4-{7-butanoyl-3-[(2-methylpropyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzonitrile
Compound characteristics
| Compound ID: | F579-0770 |
| Compound Name: | 4-{7-butanoyl-3-[(2-methylpropyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzonitrile |
| Molecular Weight: | 459.57 |
| Molecular Formula: | C25 H25 N5 O2 S |
| Smiles: | [H]c1ccc2c(c1)c1c(nc(nn1)SCC(C)C)OC(c1ccc(C#N)cc1)N2C(CCC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.1976 |
| logD: | 5.1976 |
| logSw: | -5.0321 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 70.7 |
| InChI Key: | WNHLIPKTYHLMCN-DEOSSOPVSA-N |