1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-[4-methoxy-3-(methoxymethyl)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-[4-methoxy-3-(methoxymethyl)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-[4-methoxy-3-(methoxymethyl)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D068-0176 |
| Compound Name: | 1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-[4-methoxy-3-(methoxymethyl)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 447.55 |
| Molecular Formula: | C22 H29 N3 O5 S |
| Smiles: | CC1(C)CC(CCO1)n1c2c(C(c3ccc(c(COC)c3)OC)SCC(N2)=O)c(n1)O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.3762 |
| logD: | 1.7339 |
| logSw: | -2.814 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 78.892 |
| InChI Key: | RRMSPNKGBOSWLD-UHFFFAOYSA-N |