4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
Formula:C32H29N4O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is not a drug-like molecule.
| MolName | 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide |
| MolecularFormula | C32H29N4O3F |
| Smiles | O=C(COc1ccc(/C=N\NC(c2ccc(CN(CC3)Cc4c3cccc4)cc2)=O)cc1)Nc(cccc1)c1F |
| InChI | InChI=1S/C32H29FN4O3/c33-29-7-3-4-8-30(29)35-31(38)22-40-28-15-11-23(12-16-28)19-34-36-32(39)26-13-9-24(10-14-26)20-37-18-17-25-5-1-2-6-27(25)21-37/h1-16,19H,17-18,20-22H2,(H,35,38)(H,36,39) |
| InChIK | YQMUERAJENMZEY-UHFFFAOYSA-N |
| TotalMolweight | 536.605 |
| Molweight | 536.605 |
| MonoisotopicMass | 536.222369 |
| CLogP | 5.1616 |
| CLogS | -6.513 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 417.67 |
| Relative PSA | 0.17732 |
| PolarSurfaceArea | 83.03 |
| Druglikeness | 5.1652 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.675 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide | 2 - 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
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