(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile
Formula:C23H17N2O2Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile |
| MolecularFormula | C23H17N2O2Br |
| Smiles | N#C/C(/C(N(CC1)Cc2c1cccc2)=O)=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C23H17BrN2O2/c24-20-7-5-17(6-8-20)22-10-9-21(28-22)13-19(14-25)23(27)26-12-11-16-3-1-2-4-18(16)15-26/h1-10,13H,11-12,15H2 |
| InChIK | ZZCZPLMKABQKRJ-UHFFFAOYSA-N |
| TotalMolweight | 433.304 |
| Molweight | 433.304 |
| MonoisotopicMass | 432.047339 |
| CLogP | 4.7241 |
| CLogS | -5.867 |
| H Acceptors | 4 |
| TotalSurfaceArea | 303.35 |
| Relative PSA | 0.1459 |
| PolarSurfaceArea | 57.24 |
| Druglikeness | -0.84827 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile | 2 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)prop-2-enenitrile
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