1-{10-methyl-3-[(3-methylbutyl)sulfanyl]-6-(3-methylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}butan-1-one
Chemical Structure Depiction of
1-{10-methyl-3-[(3-methylbutyl)sulfanyl]-6-(3-methylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}butan-1-one
1-{10-methyl-3-[(3-methylbutyl)sulfanyl]-6-(3-methylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}butan-1-one
Compound characteristics
| Compound ID: | F579-4349 |
| Compound Name: | 1-{10-methyl-3-[(3-methylbutyl)sulfanyl]-6-(3-methylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}butan-1-one |
| Molecular Weight: | 476.64 |
| Molecular Formula: | C27 H32 N4 O2 S |
| Smiles: | CCCC(N1C(c2cccc(C)c2)Oc2c(c3cc(C)ccc13)nnc(n2)SCCC(C)C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.8206 |
| logD: | 6.8206 |
| logSw: | -5.6342 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 53.644 |
| InChI Key: | FJEJIUSJTONZFT-SANMLTNESA-N |