2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(butan-2-yl)acetamide
Chemical Structure Depiction of
2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(butan-2-yl)acetamide
2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(butan-2-yl)acetamide
Compound characteristics
| Compound ID: | V020-3119 |
| Compound Name: | 2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(butan-2-yl)acetamide |
| Molecular Weight: | 582.72 |
| Molecular Formula: | C33 H34 N4 O4 S |
| Smiles: | CCC(C)NC(CN1C(CSC(c2ccc3c(c2)OCO3)c2c(c3ccccc3)nn(c3cccc(C)c3C)c12)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.467 |
| logD: | 6.467 |
| logSw: | -5.6626 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 71.024 |
| InChI Key: | LLISOIQISDIGCR-UHFFFAOYSA-N |