3-tert-butyl-1-(2,3-dimethylphenyl)-4-(2-methoxyphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
3-tert-butyl-1-(2,3-dimethylphenyl)-4-(2-methoxyphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
3-tert-butyl-1-(2,3-dimethylphenyl)-4-(2-methoxyphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | V021-2951 |
| Compound Name: | 3-tert-butyl-1-(2,3-dimethylphenyl)-4-(2-methoxyphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 546.73 |
| Molecular Formula: | C31 H38 N4 O3 S |
| Smiles: | Cc1cccc(c1C)n1c2c(C(c3ccccc3OC)SCC(N2CC(N2CCCC2)=O)=O)c(C(C)(C)C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.2465 |
| logD: | 6.2465 |
| logSw: | -5.5099 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 54.384 |
| InChI Key: | YMHCHZACOAEKFY-MUUNZHRXSA-N |