4-[7-butanoyl-10-chloro-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
Chemical Structure Depiction of
4-[7-butanoyl-10-chloro-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
4-[7-butanoyl-10-chloro-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
Compound characteristics
| Compound ID: | F579-4641 |
| Compound Name: | 4-[7-butanoyl-10-chloro-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile |
| Molecular Weight: | 451.93 |
| Molecular Formula: | C22 H18 Cl N5 O2 S |
| Smiles: | CCCC(N1C(c2ccc(C#N)cc2)Oc2c(c3cc(ccc13)[Cl])nnc(n2)SC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.7689 |
| logD: | 4.7689 |
| logSw: | -4.915 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 70.7 |
| InChI Key: | PFPCQYWOKAWTOH-OAQYLSRUSA-N |