2-[3-tert-butyl-1-(3-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
Chemical Structure Depiction of
2-[3-tert-butyl-1-(3-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
2-[3-tert-butyl-1-(3-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
Compound characteristics
| Compound ID: | V020-3082 |
| Compound Name: | 2-[3-tert-butyl-1-(3-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-propylacetamide |
| Molecular Weight: | 529.08 |
| Molecular Formula: | C27 H30 Cl F N4 O2 S |
| Smiles: | CCCNC(CN1C(CSC(c2cccc(c2)F)c2c(C(C)(C)C)nn(c3cccc(c3)[Cl])c12)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.9187 |
| logD: | 5.9187 |
| logSw: | -6.0567 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 54.881 |
| InChI Key: | NNSMDYGEUULGGB-XMMPIXPASA-N |