methyl (4-{[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl}-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl)acetate
Chemical Structure Depiction of
methyl (4-{[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl}-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl)acetate
methyl (4-{[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl}-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl)acetate
Compound characteristics
| Compound ID: | F405-0512 |
| Compound Name: | methyl (4-{[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl}-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl)acetate |
| Molecular Weight: | 506.39 |
| Molecular Formula: | C22 H21 Br F N3 O3 S |
| Smiles: | Cc1cc2c(cc1C)N=C(C=C(CC(=O)OC)N2)SCC(Nc1ccc(cc1F)[Br])=O |
| Stereo: | ACHIRAL |
| logP: | 4.9371 |
| logD: | 4.9312 |
| logSw: | -4.686 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 64.206 |
| InChI Key: | HVLZTLJVOLMUPB-UHFFFAOYSA-N |