4-(2H-1,3-benzodioxol-5-yl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
4-(2H-1,3-benzodioxol-5-yl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
4-(2H-1,3-benzodioxol-5-yl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D302-0198 |
| Compound Name: | 4-(2H-1,3-benzodioxol-5-yl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 409.47 |
| Molecular Formula: | C20 H19 N5 O3 S |
| Smiles: | Cc1cc(C)nc(n1)n1c2c(C(c3ccc4c(c3)OCO4)SCC(N2)=O)c(C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.8276 |
| logD: | 2.683 |
| logSw: | -3.2107 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.649 |
| InChI Key: | QZLIIDOAQMMWAY-GOSISDBHSA-N |