2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-methylphenyl)-7-oxo-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)-3-tert-butyl-1-(3-methylphenyl)-7-oxo-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)-3-tert-butyl-1-(3-methylphenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
Compound characteristics
| Compound ID: | V027-0084 |
| Compound Name: | 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-methylphenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide |
| Molecular Weight: | 600.71 |
| Molecular Formula: | C33 H33 F N4 O4 S |
| Salt: | not_available |
| Smiles: | Cc1cccc(c1)n1c2c(C(c3ccc4c(c3)OCO4)SCC(N2CC(NCc2ccc(cc2)F)=O)=O)c(C(C)(C)C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.6145 |
| logD: | 6.6145 |
| logSw: | -5.6606 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 71.883 |
| InChI Key: | KNBNCYZLGACQPC-SSEXGKCCSA-N |