2-[4-(2H-1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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: | V004-0722 |
| Compound Name: | 2-[4-(2H-1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-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: | 600.67 |
| Molecular Formula: | C32 H29 F N4 O5 S |
| Smiles: | C1CC(CNC(CN2C(CSC(c3ccc4c(c3)OCO4)c3c(c4ccccc4)nn(c4ccc(cc4)F)c23)=O)=O)OC1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.5842 |
| logD: | 4.5842 |
| logSw: | -4.4065 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.266 |
| InChI Key: | NAGQQSHWTUZYDE-UHFFFAOYSA-N |