(1R,2R,6S,7S)-4-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Formula:C20H15N2O3F
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(1R,2R,6S,7S)-4-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is a drug-like molecule.
| MolName | (1R,2R,6S,7S)-4-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| MolecularFormula | C20H15N2O3F |
| Smiles | O=C([C@H]([C@H]1C=C[C@@H]2C1)[C@H]2C1=O)N1/N=C\c1ccc(-c(cc2)ccc2F)o1 |
| InChI | InChI=1S/C20H15FN2O3/c21-14-5-3-11(4-6-14)16-8-7-15(26-16)10-22-23-19(24)17-12-1-2-13(9-12)18(17)20(23)25/h1-8,10,12-13,17-18H,9H2/t12-,13-,17-,18+/m1/s1 |
| InChIK | JPCGWOYOTGHICZ-HLNSBACISA-N |
| TotalMolweight | 350.348 |
| Molweight | 350.348 |
| MonoisotopicMass | 350.106671 |
| CLogP | 2.7782 |
| CLogS | -5.042 |
| H Acceptors | 5 |
| TotalSurfaceArea | 249.38 |
| Relative PSA | 0.22155 |
| PolarSurfaceArea | 62.88 |
| Druglikeness | 5.7395 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
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1 - (1R,2R,6S,7S)-4-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione | 2 - (1R,2R,6S,7S)-4-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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