2-(4-(4-Chlorophenyl)-1-oxophthalazin-2(1H)-yl)-N-(4-fluorophenyl)acetamide
Basic information
- CAS
684234-60-4- Standard SMILES
O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1ccc(F)cc1- InChIKey
CNKWORVOISAAPU-UHFFFAOYSA-N- Molecular formula
- C22H15ClFN3O2
- Average molar mass
- 407.8 g/mol
Names & identifiers
- Preferred name
- 2-(4-(4-Chlorophenyl)-1-oxophthalazin-2(1H)-yl)-N-(4-fluorophenyl)acetamide
- IUPAC
- 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(4-fluorophenyl)acetamide
- English name
- 2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(4-fluorophenyl)acetamide
- Molecular formula
- C22H15ClFN3O2
- Molecular weight
- 407.82
Names & synonyms
684234-60-42-(4-(4-Chlorophenyl)-1-oxophthalazin-2(1H)-yl)-N-(4-fluorophenyl)acetamideWAY-3230962-[4-(4-CHLOROPHENYL)-1-OXO-1,2-DIHYDROPHTHALAZIN-2-YL]-N-(4-FLUOROPHENYL)ACETAMIDE2-[4-(4-chlorophenyl)-1-oxophthalazin-2(1H)-yl]-N-(4-fluorophenyl)acetamidePARP1-IN-31orb2665177STK842269AKOS001670314WAY323096?AS-87762E2806
Show more names
2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(4-fluorophenyl)acetamide2(1H)-Phthalazineacetamide, 4-(4-chlorophenyl)-N-(4-fluorophenyl)-1-oxo-
G71417T200466
Database identifiers
- CAS
684234-60-4
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 642
Physicochemical properties
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 82 mg/mL · DMSO: 82 mg/mL (201.06 mM);Ethanol: Insoluble
- pka
- 12.56 · 12.56±0.70(Predicted)
- form
- Solid
- color
- White to off-white
- Water Solubility
- Water: Insoluble
Chemistry & industry
Applications
UsesPARP1-IN-31 (compound 11f) is a phthalazinone-based compound, an anti-lung adenocarcinoma compound with inhibitory activity against PARP-1 (IC50 value of 97 nM), inducing apoptosis and inhibiting cell proliferation in lung cancer cell lines.
Related reactions
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Compound notes
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