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-[(pyridin-2-yl)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-[(pyridin-2-yl)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-[(pyridin-2-yl)methyl]acetamide
Compound characteristics
| Compound ID: | V020-3895 |
| 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-[(pyridin-2-yl)methyl]acetamide |
| Molecular Weight: | 583.71 |
| Molecular Formula: | C32 H33 N5 O4 S |
| Salt: | not_available |
| Smiles: | Cc1cccc(c1)n1c2c(C(c3ccc4c(c3)OCO4)SCC(N2CC(NCc2ccccn2)=O)=O)c(C(C)(C)C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.6756 |
| logD: | 5.6746 |
| logSw: | -5.4471 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.426 |
| InChI Key: | DWIWUYQDWAPWSF-GDLZYMKVSA-N |