(4E)-2-benzyl-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
Formula:C28H22N2O3F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-2-benzyl-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is a drug-like molecule.
| MolName | (4E)-2-benzyl-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid |
| MolecularFormula | C28H22N2O3F2 |
| Smiles | OC(c1c(CN(Cc2ccccc2)C/C2=C\c(cccc3)c3OC(F)F)c2nc2ccccc12)=O |
| InChI | InChI=1S/C28H22F2N2O3/c29-28(30)35-24-13-7-4-10-19(24)14-20-16-32(15-18-8-2-1-3-9-18)17-22-25(27(33)34)21-11-5-6-12-23(21)31-26(20)22/h1-14,28H,15-17H2,(H,33,34) |
| InChIK | XFNKRZPCBRZYOL-UHFFFAOYSA-N |
| TotalMolweight | 472.49 |
| Molweight | 472.49 |
| MonoisotopicMass | 472.159849 |
| CLogP | 3.3912 |
| CLogS | -5.529 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 348.23 |
| Relative PSA | 0.14548 |
| PolarSurfaceArea | 62.66 |
| Druglikeness | -0.031901 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4E)-2-benzyl-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid | 2 - (4E)-2-benzyl-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
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