4-{7-butanoyl-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
4-{7-butanoyl-10-methyl-3-[(3-methylbutyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzonitrile
4-{7-butanoyl-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: | F579-4319 |
| Compound Name: | 4-{7-butanoyl-10-methyl-3-[(3-methylbutyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzonitrile |
| Molecular Weight: | 487.62 |
| Molecular Formula: | C27 H29 N5 O2 S |
| Smiles: | CCCC(N1C(c2ccc(C#N)cc2)Oc2c(c3cc(C)ccc13)nnc(n2)SCCC(C)C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.9674 |
| logD: | 5.9674 |
| logSw: | -5.4304 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 70.7 |
| InChI Key: | IAZOFPARQCMTOM-SANMLTNESA-N |