11-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
Formula:C24H17N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
11-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is a drug-like molecule.
| MolName | 11-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione |
| MolecularFormula | C24H17N2O4Br |
| Smiles | O=C(/C=C/N(C(C(C1C(N2c3ccccc3)=O)C2=O)C=C2)C1C2=O)c(cc1)ccc1Br |
| InChI | InChI=1S/C24H17BrN2O4/c25-15-8-6-14(7-9-15)18(28)12-13-26-17-10-11-19(29)22(26)21-20(17)23(30)27(24(21)31)16-4-2-1-3-5-16/h1-13,17,20-22H |
| InChIK | MZHWOPSCHQALKV-UHFFFAOYSA-N |
| TotalMolweight | 477.313 |
| Molweight | 477.313 |
| MonoisotopicMass | 476.037169 |
| CLogP | 2.1585 |
| CLogS | -5.071 |
| H Acceptors | 6 |
| TotalSurfaceArea | 305.75 |
| Relative PSA | 0.19382 |
| PolarSurfaceArea | 74.76 |
| Druglikeness | 2.1279 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 11-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione | 2 - 11-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off