4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-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: | V007-6399 |
| Compound Name: | 4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-8-[2-(morpholin-4-yl)-2-oxoethyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 562.69 |
| Molecular Formula: | C30 H34 N4 O5 S |
| Smiles: | Cc1ccccc1n1c2c(C(c3ccc4c(c3)OCO4)SCC(N2CC(N2CCOCC2)=O)=O)c(C(C)(C)C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.6688 |
| logD: | 4.6688 |
| logSw: | -4.3994 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 71.412 |
| InChI Key: | KGJPFIHDUBOXCP-HHHXNRCGSA-N |