2-[4-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: | V004-5149 |
| Compound Name: | 2-[4-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-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: | 619.7 |
| Molecular Formula: | C34 H29 N5 O5 S |
| Salt: | not_available |
| Smiles: | COc1ccc(cc1)n1c2c(C(c3ccc4c(c3)OCO4)SCC(N2CC(NCc2cccnc2)=O)=O)c(c2ccccc2)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.8543 |
| logD: | 4.8519 |
| logSw: | -4.4034 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 88.673 |
| InChI Key: | OXYSLSXCIFRNDR-MGBGTMOVSA-N |