3-[2-[(E)-2-phenylethenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one
Formula:C26H20N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[2-[(E)-2-phenylethenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one is a drug-like molecule.
| MolName | 3-[2-[(E)-2-phenylethenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one |
| MolecularFormula | C26H20N2O2 |
| Smiles | O=C1Oc(cccc2)c2C=C1C(C1)=Nc(cccc2)c2NC1/C=C/c1ccccc1 |
| InChI | InChI=1S/C26H20N2O2/c29-26-21(16-19-10-4-7-13-25(19)30-26)24-17-20(15-14-18-8-2-1-3-9-18)27-22-11-5-6-12-23(22)28-24/h1-16,20,27H,17H2/t20-/m1/s1 |
| InChIK | KUMVWFBQPIXWLD-HXUWFJFHSA-N |
| TotalMolweight | 392.457 |
| Molweight | 392.457 |
| MonoisotopicMass | 392.152478 |
| CLogP | 4.4282 |
| CLogS | -5.728 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 305.43 |
| Relative PSA | 0.15064 |
| PolarSurfaceArea | 50.69 |
| Druglikeness | 1.8706 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon | racemate |
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1 - 3-[2-[(E)-2-phenylethenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one | 2 - 3-[2-[(E)-2-phenylethenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one
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