4-(2H-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-hydroxy-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-(2,2-dimethyloxan-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
4-(2H-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D068-0175 |
| Compound Name: | 4-(2H-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 417.48 |
| Molecular Formula: | C20 H23 N3 O5 S |
| Smiles: | CC1(C)CC(CCO1)n1c2c(C(c3ccc4c(c3)OCO4)SCC(N2)=O)c(n1)O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.5407 |
| logD: | 1.8985 |
| logSw: | -2.8601 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.953 |
| InChI Key: | JAQOCFQWSLJDLY-UHFFFAOYSA-N |