1-(2,2-dimethyloxan-4-yl)-3-methyl-4-{4-[(propan-2-yl)oxy]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-methyl-4-{4-[(propan-2-yl)oxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(2,2-dimethyloxan-4-yl)-3-methyl-4-{4-[(propan-2-yl)oxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D068-0189 |
| Compound Name: | 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-{4-[(propan-2-yl)oxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 429.58 |
| Molecular Formula: | C23 H31 N3 O3 S |
| Smiles: | CC(C)Oc1ccc(cc1)C1c2c(C)nn(C3CCOC(C)(C)C3)c2NC(CS1)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.9996 |
| logD: | 3.9996 |
| logSw: | -4.05 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 53.257 |
| InChI Key: | ODXMXNAZUSNTCA-UHFFFAOYSA-N |