chempirical

2-Fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic acid

C16H11FN2O3CAS 763114-26-7298.27 g/mol

Open in Covalent MOL file
OOHNNOHF
Aryl halideCarboxylic acidPhenol

Properties

Molecular formula
C16H11FN2O3
Molar mass
298.27 g/mol
Exact mass
298.0754 Da
logP
2.76Crippen estimate
Polar surface area
83.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Identifiers

CAS number
763114-26-7
SMILES
O=C(O)c1cc(Cc2nnc(O)c3ccccc23)ccc1F
InChIKey
PAXLJNGPFJEKQX-UHFFFAOYSA-N
InChI
InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22)

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Names and synonyms

3 names
  • Benzoic acid, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-
  • 5-[(3,4-Dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoic acid
  • 2-Fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

Work with 2-Fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Olaparib763113-22-061 % similar 5-[(3,4-Dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzonitrile1021298-68-960 % similar 2-Fluoro-5-hydroxybenzoic acid51446-30-145 % similar 4-Fluoro-1-naphthoic acid573-03-545 % similar 2,5-Difluorobenzoic acid2991-28-843 % similar 2-Fluorobenzoic acid445-29-443 % similar 5,5′-Methylenedisalicylic acid122-25-842 % similar 2-Fluoro-5-iodobenzoic acid124700-41-041 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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