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-(3-methoxypropyl)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-(3-methoxypropyl)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-(3-methoxypropyl)acetamide
Compound characteristics
| Compound ID: | V020-3187 |
| 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-(3-methoxypropyl)acetamide |
| Molecular Weight: | 588.66 |
| Molecular Formula: | C31 H29 F N4 O5 S |
| Smiles: | COCCCNC(CN1C(CSC(c2ccc3c(c2)OCO3)c2c(c3ccccc3)nn(c3ccc(cc3)F)c12)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.6622 |
| logD: | 4.6622 |
| logSw: | -4.4073 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.067 |
| InChI Key: | QHWPDFROLBLKDS-SSEXGKCCSA-N |