2-{7-acetyl-10-methyl-3-[(3-methylbutyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzonitrile
Chemical Structure Depiction of
2-{7-acetyl-10-methyl-3-[(3-methylbutyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzonitrile
2-{7-acetyl-10-methyl-3-[(3-methylbutyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzonitrile
Compound characteristics
| Compound ID: | F579-4386 |
| Compound Name: | 2-{7-acetyl-10-methyl-3-[(3-methylbutyl)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: | CC(C)CCSc1nc2c(c3cc(C)ccc3N(C(c3ccccc3C#N)O2)C(C)=O)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.787 |
| logD: | 4.787 |
| logSw: | -4.5914 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 71.695 |
| InChI Key: | YOWQPGKFQVKWPR-DEOSSOPVSA-N |