2-[4-(2H-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide
Chemical Structure Depiction of
2-[4-(2H-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide
2-[4-(2H-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide
Compound characteristics
| Compound ID: | V027-7214 |
| Compound Name: | 2-[4-(2H-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide |
| Molecular Weight: | 596.71 |
| Molecular Formula: | C33 H32 N4 O5 S |
| Salt: | not_available |
| Smiles: | Cc1ccc(cc1)n1c2c(C(c3ccc4c(c3)OCO4)SCC(N2CC(NCC2CCCO2)=O)=O)c(c2ccccc2)n1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.9785 |
| logD: | 4.9785 |
| logSw: | -4.5909 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.266 |
| InChI Key: | LLIDMSOSKWMCEV-UHFFFAOYSA-N |