2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-3-(2-phenylethyl)quinazolin-4-one
Formula:C25H19N2O3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-3-(2-phenylethyl)quinazolin-4-one is not a drug-like molecule.
| MolName | 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-3-(2-phenylethyl)quinazolin-4-one |
| MolecularFormula | C25H19N2O3I |
| Smiles | O=C1N(CCc2ccccc2)C(/C=C/c(cc2)cc3c2OCO3)=Nc(cc2)c1cc2I |
| InChI | InChI=1S/C25H19IN2O3/c26-19-8-9-21-20(15-19)25(29)28(13-12-17-4-2-1-3-5-17)24(27-21)11-7-18-6-10-22-23(14-18)31-16-30-22/h1-11,14-15H,12-13,16H2 |
| InChIK | FCICLIUBYXMKIZ-UHFFFAOYSA-N |
| TotalMolweight | 522.337 |
| Molweight | 522.337 |
| MonoisotopicMass | 522.044041 |
| CLogP | 5.2116 |
| CLogS | -6.375 |
| H Acceptors | 5 |
| TotalSurfaceArea | 330.86 |
| Relative PSA | 0.14538 |
| PolarSurfaceArea | 51.13 |
| Druglikeness | 3.678 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-3-(2-phenylethyl)quinazolin-4-one | 2 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-3-(2-phenylethyl)quinazolin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off