4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-8-[2-(morpholin-4-yl)-2-oxoethyl]-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-(3-chlorophenyl)-8-[2-(morpholin-4-yl)-2-oxoethyl]-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-(3-chlorophenyl)-8-[2-(morpholin-4-yl)-2-oxoethyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | V013-7023 |
| Compound Name: | 4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-8-[2-(morpholin-4-yl)-2-oxoethyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 583.11 |
| Molecular Formula: | C29 H31 Cl N4 O5 S |
| Smiles: | CC(C)(C)c1c2C(c3ccc4c(c3)OCO4)SCC(N(CC(N3CCOCC3)=O)c2n(c2cccc(c2)[Cl])n1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.9185 |
| logD: | 4.9185 |
| logSw: | -5.0671 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 71.713 |
| InChI Key: | WRLPSCDYQBPVBJ-AREMUKBSSA-N |