1-(4-fluorophenyl)-2-(2-oxopyridin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
Formula:C27H26N3O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
1-(4-fluorophenyl)-2-(2-oxopyridin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione is a drug-like molecule.
| MolName | 1-(4-fluorophenyl)-2-(2-oxopyridin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione |
| MolecularFormula | C27H26N3O3F |
| Smiles | O=C(C(C(N1CCN(C/C=C/c2ccccc2)CC1)=O)N(C=CC=C1)C1=O)c(cc1)ccc1F |
| InChI | InChI=1S/C27H26FN3O3/c28-23-13-11-22(12-14-23)26(33)25(31-16-5-4-10-24(31)32)27(34)30-19-17-29(18-20-30)15-6-9-21-7-2-1-3-8-21/h1-14,16,25H,15,17-20H2/t25-/m0/s1 |
| InChIK | IWFXATILBYIQNQ-VWLOTQADSA-N |
| TotalMolweight | 459.519 |
| Molweight | 459.519 |
| MonoisotopicMass | 459.19582 |
| CLogP | 2.5099 |
| CLogS | -3.563 |
| H Acceptors | 6 |
| TotalSurfaceArea | 357.32 |
| Relative PSA | 0.13929 |
| PolarSurfaceArea | 60.93 |
| Druglikeness | 6.8937 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - 1-(4-fluorophenyl)-2-(2-oxopyridin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione | 2 - 1-(4-fluorophenyl)-2-(2-oxopyridin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
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