2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-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)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-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)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-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: | V013-8342 |
| Compound Name: | 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide |
| Molecular Weight: | 580.68 |
| Molecular Formula: | C30 H33 F N4 O5 S |
| Smiles: | CC(C)(C)c1c2C(c3ccc4c(c3)OCO4)SCC(N(CC(NCC3CCCO3)=O)c2n(c2ccc(cc2)F)n1)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.5766 |
| logD: | 4.5766 |
| logSw: | -4.3987 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.538 |
| InChI Key: | OIDLKUDGUUTRDR-UHFFFAOYSA-N |