4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-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
4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-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: | V015-7361 |
| Compound Name: | 4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 546.69 |
| Molecular Formula: | C30 H34 N4 O4 S |
| Smiles: | Cc1ccccc1n1c2c(C(c3ccc4c(c3)OCO4)SCC(N2CC(N2CCCC2)=O)=O)c(C(C)(C)C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.6085 |
| logD: | 5.6085 |
| logSw: | -5.3888 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 63.869 |
| InChI Key: | NTHZUVNCPUAGHW-HHHXNRCGSA-N |