2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride

C21H23ClFN3O — CID 110188300

IUPAC2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCC[NH2+]CC1.[Cl-]
InChIInChI=1S/C21H22FN3O.ClH/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17;/h1-2,5-10,17,23H,3-4,11-14H2;1H
InChIKeyZOHNUAUIQOVOIL-UHFFFAOYSA-N
MW387.89 g/mol
LogP-0.58
Rot. Bonds3

About 2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride

2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride (PubChem CID 110188300) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride.

Molecular Properties

Compound Name2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
PubChem CID110188300
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCC[NH2+]CC1.[Cl-]
InChIInChI=1S/C21H22FN3O.ClH/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17;/h1-2,5-10,17,23H,3-4,11-14H2;1H
InChIKeyZOHNUAUIQOVOIL-UHFFFAOYSA-N
XLogP-0.58
TPSA51.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
CID 110186247
2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 110187182
4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
CID 110187511
2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 3066529
2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066501
4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride
CID 3066443
2-piperidin-1-ium-4-yl-4-propylphthalazin-1-one chloride
CID 110188609
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066510
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one
CID 110187283
4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
CID 110187775

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride?
The IUPAC name of 2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride (CID 110188300) is 2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride.
What is the SMILES notation for 2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride?
The canonical SMILES for 2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride is O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCC[NH2+]CC1.[Cl-].
What is the InChIKey of 2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride?
The InChIKey is ZOHNUAUIQOVOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O.ClH/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17;/h1-2,5-10,17,23H,3-4,11-14H2;1H.
What are the key properties of 2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride?
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride has a molecular weight of 387.89 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride is sourced from PubChem (CID 110188300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).