N-[(1E)-1-(5-bromo-2-fluorophenyl)-3-oxo-3-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)prop-1-en-2-yl]-3,4-dimethoxybenzamide
Chemical Structure Depiction of
N-[(1E)-1-(5-bromo-2-fluorophenyl)-3-oxo-3-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)prop-1-en-2-yl]-3,4-dimethoxybenzamide
N-[(1E)-1-(5-bromo-2-fluorophenyl)-3-oxo-3-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)prop-1-en-2-yl]-3,4-dimethoxybenzamide
Compound characteristics
| Compound ID: | K617-0036 |
| Compound Name: | N-[(1E)-1-(5-bromo-2-fluorophenyl)-3-oxo-3-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)prop-1-en-2-yl]-3,4-dimethoxybenzamide |
| Molecular Weight: | 596.45 |
| Molecular Formula: | C29 H27 Br F N3 O5 |
| Smiles: | COc1ccc(cc1OC)C(NC(=C\c1cc(ccc1F)[Br])\C(N1CC2CC(C1)C1=CC=CC(N1C2)=O)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.5179 |
| logD: | 1.8016 |
| logSw: | -4.4831 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.771 |
| InChI Key: | NTKGXDPAVXTLAX-UHFFFAOYSA-N |