4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride

C20H15ClFN3O — CID 110188098

IUPAC4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1-c1cccc[nH+]1.[Cl-]
InChIInChI=1S/C20H14FN3O.ClH/c21-15-10-8-14(9-11-15)13-18-16-5-1-2-6-17(16)20(25)24(23-18)19-7-3-4-12-22-19;/h1-12H,13H2;1H
InChIKeyRHXFVDJOVJSKTG-UHFFFAOYSA-N
MW367.81 g/mol
LogP-0.07
Rot. Bonds3

About 4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride

4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride (PubChem CID 110188098) has the molecular formula C20H15ClFN3O and a molecular weight of 367.81 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride
PubChem CID110188098
Molecular FormulaC20H15ClFN3O
Molecular Weight367.81 g/mol
Exact Mass367.09
IUPAC Name4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1-c1cccc[nH+]1.[Cl-]
InChIInChI=1S/C20H14FN3O.ClH/c21-15-10-8-14(9-11-15)13-18-16-5-1-2-6-17(16)20(25)24(23-18)19-7-3-4-12-22-19;/h1-12H,13H2;1H
InChIKeyRHXFVDJOVJSKTG-UHFFFAOYSA-N
XLogP-0.07
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)phthalazin-1-one
CID 110192745
4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one
CID 110192765
2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 110187182
benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid
CID 21262536
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066501
4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
CID 110186247
ethyl 3-[4-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]piperidin-1-yl]propanoate
CID 110187573
N-(4-fluorophenyl)-N-methyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875884
2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066510
4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one
CID 166444012
4-benzyl-2-ethylphthalazin-1-one
CID 18336950

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride (CID 110188098) is 4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride is O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1-c1cccc[nH+]1.[Cl-].
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride?
The InChIKey is RHXFVDJOVJSKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O.ClH/c21-15-10-8-14(9-11-15)13-18-16-5-1-2-6-17(16)20(25)24(23-18)19-7-3-4-12-22-19;/h1-12H,13H2;1H.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride?
4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride has a molecular weight of 367.81 g/mol, XLogP of -0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride is sourced from PubChem (CID 110188098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).