4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-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
4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methoxyphenyl)-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-(4-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: | V021-2934 |
| Compound Name: | 4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-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: | 562.69 |
| Molecular Formula: | C30 H34 N4 O5 S |
| Salt: | not_available |
| Smiles: | CC(C)(C)c1c2C(c3ccc4c(c3)OCO4)SCC(N(CC(N3CCCC3)=O)c2n(c2ccc(cc2)OC)n1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.2061 |
| logD: | 5.2061 |
| logSw: | -5.0721 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 71.714 |
| InChI Key: | WPCMMJJRLJHYEF-HHHXNRCGSA-N |