3-tert-butyl-1-(2-ethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
3-tert-butyl-1-(2-ethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
3-tert-butyl-1-(2-ethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | V008-1904 |
| Compound Name: | 3-tert-butyl-1-(2-ethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxyphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 589.8 |
| Molecular Formula: | C33 H43 N5 O3 S |
| Salt: | not_available |
| Smiles: | CCc1ccccc1n1c2c(C(c3ccc(cc3)OC)SCC(N2CC(N2CCN(CC)CC2)=O)=O)c(C(C)(C)C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.395 |
| logD: | 5.2188 |
| logSw: | -5.316 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 57.468 |
| InChI Key: | YQMNRBYDUAGIBG-SSEXGKCCSA-N |