2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-yl)methyl]acetamide
Chemical Structure Depiction of
2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-yl)methyl]acetamide
2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-yl)methyl]acetamide
Compound characteristics
| Compound ID: | V004-9361 |
| Compound Name: | 2-[4-(2H-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-yl)methyl]acetamide |
| Molecular Weight: | 617.73 |
| Molecular Formula: | C35 H31 N5 O4 S |
| Salt: | not_available |
| Smiles: | Cc1cccc(c1C)n1c2c(C(c3ccc4c(c3)OCO4)SCC(N2CC(NCc2cccnc2)=O)=O)c(c2ccccc2)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.7667 |
| logD: | 5.7643 |
| logSw: | -5.3133 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.829 |
| InChI Key: | OBEXMKRHGACCHC-UUWRZZSWSA-N |