2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
Chemical Structure Depiction of
2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
Compound characteristics
| Compound ID: | V023-5103 |
| Compound Name: | 2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide |
| Molecular Weight: | 641.12 |
| Molecular Formula: | C34 H26 Cl F N4 O4 S |
| Smiles: | C(c1ccc(cc1)F)NC(CN1C(CSC(c2ccc3c(c2)OCO3)c2c(c3ccccc3)nn(c3ccccc3[Cl])c12)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.5452 |
| logD: | 6.5452 |
| logSw: | -6.325 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 71.311 |
| InChI Key: | KWHONEPNSYQLMF-MGBGTMOVSA-N |