(3E)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
Formula:C23H21N4OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is a drug-like molecule.
| MolName | (3E)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one |
| MolecularFormula | C23H21N4OF3 |
| Smiles | O=C1N(CC/C2=C\N(CC3)CCN3c3cccc(C(F)(F)F)c3)C2=Nc2c1cccc2 |
| InChI | InChI=1S/C23H21F3N4O/c24-23(25,26)17-4-3-5-18(14-17)29-12-10-28(11-13-29)15-16-8-9-30-21(16)27-20-7-2-1-6-19(20)22(30)31/h1-7,14-15H,8-13H2 |
| InChIK | ZSVVFKVTZSUZOX-UHFFFAOYSA-N |
| TotalMolweight | 426.441 |
| Molweight | 426.441 |
| MonoisotopicMass | 426.166745 |
| CLogP | 3.1445 |
| CLogS | -3.722 |
| H Acceptors | 5 |
| TotalSurfaceArea | 300.87 |
| Relative PSA | 0.11699 |
| PolarSurfaceArea | 39.15 |
| Druglikeness | -1.0786 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (3E)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one | 2 - (3E)-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
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