3-{[(2-chlorophenyl)methyl]sulfanyl}-6-(3,8,8-trimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Chemical Structure Depiction of
3-{[(2-chlorophenyl)methyl]sulfanyl}-6-(3,8,8-trimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
3-{[(2-chlorophenyl)methyl]sulfanyl}-6-(3,8,8-trimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Compound characteristics
| Compound ID: | 4896-4141 |
| Compound Name: | 3-{[(2-chlorophenyl)methyl]sulfanyl}-6-(3,8,8-trimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine |
| Molecular Weight: | 533.14 |
| Molecular Formula: | C30 H33 Cl N4 O S |
| Smiles: | CC1CC2=CCCC(C)(C)C2CC1C1Nc2ccccc2c2c(nc(nn2)SCc2ccccc2[Cl])O1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 7.7778 |
| logD: | 7.7778 |
| logSw: | -6.5119 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 52.139 |
| InChI Key: | OLNKEKWBPYGVQG-UHFFFAOYSA-N |