2-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-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-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-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-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-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: | V004-5197 |
| Compound Name: | 2-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-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: | 652.75 |
| Molecular Formula: | C36 H33 F N4 O5 S |
| Smiles: | COc1ccc(cc1)n1c2c(C(c3ccc(c(c3)OC)OC)SCC(N2CC(NCc2ccc(cc2)F)=O)=O)c(c2ccccc2)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.8129 |
| logD: | 5.8129 |
| logSw: | -5.5782 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 77.301 |
| InChI Key: | VULBUAZNDKTAFH-PGUFJCEWSA-N |