N-[(1Z)-1-(4-bromothiophen-2-yl)-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]-4-chloro-3-nitrobenzamide
Chemical Structure Depiction of
N-[(1Z)-1-(4-bromothiophen-2-yl)-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]-4-chloro-3-nitrobenzamide
N-[(1Z)-1-(4-bromothiophen-2-yl)-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]-4-chloro-3-nitrobenzamide
Compound characteristics
| Compound ID: | K617-0200 |
| Compound Name: | N-[(1Z)-1-(4-bromothiophen-2-yl)-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]-4-chloro-3-nitrobenzamide |
| Molecular Weight: | 603.88 |
| Molecular Formula: | C25 H20 Br Cl N4 O5 S |
| Smiles: | C1C2CN(CC1C1=CC=CC(N1C2)=O)C(/C(=C/c1cc(cs1)[Br])NC(c1ccc(c(c1)[N+]([O-])=O)[Cl])=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.6871 |
| logD: | 0.965 |
| logSw: | -4.9918 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 88.609 |
| InChI Key: | YANZSYOEVNBYAF-UHFFFAOYSA-N |