4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride

C22H24Cl2FN3O — CID 110187218

IUPAC4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride
SMILESC[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3cccc(F)c3c2=O)CC1.[Cl-]
InChIInChI=1S/C22H23ClFN3O.ClH/c1-26-12-3-4-17(11-13-26)27-22(28)21-18(5-2-6-19(21)24)20(25-27)14-15-7-9-16(23)10-8-15;/h2,5-10,17H,3-4,11-14H2,1H3;1H
InChIKeyGXPNEZMJPRJSLJ-UHFFFAOYSA-N
MW436.36 g/mol
LogP0.02
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride

4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride (PubChem CID 110187218) has the molecular formula C22H24Cl2FN3O and a molecular weight of 436.36 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride
PubChem CID110187218
Molecular FormulaC22H24Cl2FN3O
Molecular Weight436.36 g/mol
Exact Mass435.13
IUPAC Name4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride
SMILESC[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3cccc(F)c3c2=O)CC1.[Cl-]
InChIInChI=1S/C22H23ClFN3O.ClH/c1-26-12-3-4-17(11-13-26)27-22(28)21-18(5-2-6-19(21)24)20(25-27)14-15-7-9-16(23)10-8-15;/h2,5-10,17H,3-4,11-14H2,1H3;1H
InChIKeyGXPNEZMJPRJSLJ-UHFFFAOYSA-N
XLogP0.02
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
CID 110187775
4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
CID 110186247
4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one
CID 110186147
4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate
CID 110186930
4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one
CID 71313563
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
4-[(4-chlorophenyl)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phthalazin-1-one
CID 110186118
4-[(4-chlorophenyl)methyl]-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phthalazin-1-one
CID 110187816
4-methyl-2-(1-methylpiperidin-1-ium-4-yl)phthalazin-1-one chloride
CID 110188267
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 67548733
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
CID 3066466

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride (CID 110187218) is 4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride is C[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3cccc(F)c3c2=O)CC1.[Cl-].
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride?
The InChIKey is GXPNEZMJPRJSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O.ClH/c1-26-12-3-4-17(11-13-26)27-22(28)21-18(5-2-6-19(21)24)20(25-27)14-15-7-9-16(23)10-8-15;/h2,5-10,17H,3-4,11-14H2,1H3;1H.
What are the key properties of 4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride?
4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride has a molecular weight of 436.36 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-8-fluoro-2-(1-methylazepan-1-ium-4-yl)phthalazin-1-one chloride is sourced from PubChem (CID 110187218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).