8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | V004-4920 |
| Compound Name: | 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 603.74 |
| Molecular Formula: | C32 H37 N5 O5 S |
| Smiles: | CC(N1CCN(CC1)C(CN1C(CSC(c2ccc3c(c2)OCO3)c2c(C(C)(C)C)nn(c3ccc(C)cc3)c12)=O)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.5083 |
| logD: | 4.5083 |
| logSw: | -4.2938 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 81 |
| InChI Key: | YNYGEOLBMFQCJR-GDLZYMKVSA-N |