4-(2H-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(morpholin-4-yl)-2-oxoethyl]-3-phenyl-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)-1-(2-chlorophenyl)-8-[2-(morpholin-4-yl)-2-oxoethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
4-(2H-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(morpholin-4-yl)-2-oxoethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | V027-2756 |
| Compound Name: | 4-(2H-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(morpholin-4-yl)-2-oxoethyl]-3-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 603.1 |
| Molecular Formula: | C31 H27 Cl N4 O5 S |
| Salt: | not_available |
| Smiles: | C1COCCN1C(CN1C(CSC(c2ccc3c(c2)OCO3)c2c(c3ccccc3)nn(c3ccccc3[Cl])c12)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.7081 |
| logD: | 4.7081 |
| logSw: | -4.9977 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 71.14 |
| InChI Key: | IVKXLUMINUJLSI-SSEXGKCCSA-N |