2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-benzyl-6-iodoquinazolin-4-one
Formula:C24H17N2O3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-benzyl-6-iodoquinazolin-4-one is not a drug-like molecule.
| MolName | 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-benzyl-6-iodoquinazolin-4-one |
| MolecularFormula | C24H17N2O3I |
| Smiles | O=C1N(Cc2ccccc2)C(/C=C/c(cc2)cc3c2OCO3)=Nc(cc2)c1cc2I |
| InChI | InChI=1S/C24H17IN2O3/c25-18-8-9-20-19(13-18)24(28)27(14-17-4-2-1-3-5-17)23(26-20)11-7-16-6-10-21-22(12-16)30-15-29-21/h1-13H,14-15H2 |
| InChIK | LTLWYZQBYWVORF-UHFFFAOYSA-N |
| TotalMolweight | 508.31 |
| Molweight | 508.31 |
| MonoisotopicMass | 508.028391 |
| CLogP | 4.7815 |
| CLogS | -6.263 |
| H Acceptors | 5 |
| TotalSurfaceArea | 317.1 |
| Relative PSA | 0.15169 |
| PolarSurfaceArea | 51.13 |
| Druglikeness | 3.4739 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-benzyl-6-iodoquinazolin-4-one | 2 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-benzyl-6-iodoquinazolin-4-one
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