8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-phenyl-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)-1-(4-methoxyphenyl)-3-phenyl-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)-1-(4-methoxyphenyl)-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | V004-5161 |
| Compound Name: | 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 639.73 |
| Molecular Formula: | C34 H33 N5 O6 S |
| Smiles: | CC(N1CCN(CC1)C(CN1C(CSC(c2ccc3c(c2)OCO3)c2c(c3ccccc3)nn(c3ccc(cc3)OC)c12)=O)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.0749 |
| logD: | 4.0749 |
| logSw: | -4.2234 |
| Hydrogen bond acceptors count: | 11 |
| Polar surface area: | 88.272 |
| InChI Key: | GBAAHEBNXMZYEM-MGBGTMOVSA-N |