1-[6-(3-chloro-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[6-(3-chloro-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[6-(3-chloro-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | 5511-0324 |
| Compound Name: | 1-[6-(3-chloro-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 458.92 |
| Molecular Formula: | C21 H19 Cl N4 O4 S |
| Smiles: | CC(N1C(c2cc(c(c(c2)[Cl])OC)OC)Oc2c(c3ccccc13)nnc(n2)SC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.8279 |
| logD: | 3.8279 |
| logSw: | -4.3076 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 69.987 |
| InChI Key: | RVHDIRXZQQVNOC-FQEVSTJZSA-N |