2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide
Chemical Structure Depiction of
2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide
2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide
Compound characteristics
| Compound ID: | V004-9327 |
| Compound Name: | 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide |
| Molecular Weight: | 604.13 |
| Molecular Formula: | C31 H30 Cl N5 O4 S |
| Salt: | not_available |
| Smiles: | CC(C)(C)c1c2C(c3ccc4c(c3)OCO4)SCC(N(CC(NCc3ccncc3)=O)c2n(c2ccccc2[Cl])n1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.152 |
| logD: | 5.1486 |
| logSw: | -5.7234 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.01 |
| InChI Key: | NISJJXKKPMYYTJ-MUUNZHRXSA-N |