1-(4,6-dimethylpyrimidin-2-yl)-4-{3-methoxy-4-[(prop-2-yn-1-yl)oxy]phenyl}-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
1-(4,6-dimethylpyrimidin-2-yl)-4-{3-methoxy-4-[(prop-2-yn-1-yl)oxy]phenyl}-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(4,6-dimethylpyrimidin-2-yl)-4-{3-methoxy-4-[(prop-2-yn-1-yl)oxy]phenyl}-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D302-0189 |
| Compound Name: | 1-(4,6-dimethylpyrimidin-2-yl)-4-{3-methoxy-4-[(prop-2-yn-1-yl)oxy]phenyl}-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 449.53 |
| Molecular Formula: | C23 H23 N5 O3 S |
| Smiles: | Cc1cc(C)nc(n1)n1c2c(C(c3ccc(c(c3)OC)OCC#C)SCC(N2)=O)c(C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.7353 |
| logD: | 2.5908 |
| logSw: | -3.2215 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 71.668 |
| InChI Key: | CYNOAQGAAQREPF-OAQYLSRUSA-N |