4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one

C22H24ClN3O2 — CID 71313563

IUPAC4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one
SMILESC[N+]1([O-])CCC[C@@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C22H24ClN3O2/c1-26(28)13-4-5-18(12-14-26)25-22(27)20-7-3-2-6-19(20)21(24-25)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-,26?/m1/s1
InChIKeyQFWLGALGCDUDAP-QOBPCVTDSA-N
MW397.91 g/mol
LogP4.31
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one (PubChem CID 71313563) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one
PubChem CID71313563
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one
SMILESC[N+]1([O-])CCC[C@@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C22H24ClN3O2/c1-26(28)13-4-5-18(12-14-26)25-22(27)20-7-3-2-6-19(20)21(24-25)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-,26?/m1/s1
InChIKeyQFWLGALGCDUDAP-QOBPCVTDSA-N
XLogP4.31
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one
CID 110186147
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
2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 67548733
4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one
CID 110187764
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
CID 3066466
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
2-(4-chlorophenyl)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]acetamide
CID 90490236
4-[(4-chlorophenyl)methyl]-6-hydroxy-2-(1-methylpiperidin-4-yl)phthalazin-1-one
CID 110187686
4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066475
4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one
CID 52937119
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one (CID 71313563) is 4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one is C[N+]1([O-])CCC[C@@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one?
The InChIKey is QFWLGALGCDUDAP-QOBPCVTDSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-26(28)13-4-5-18(12-14-26)25-22(27)20-7-3-2-6-19(20)21(24-25)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-,26?/m1/s1.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one has a molecular weight of 397.91 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one is sourced from PubChem (CID 71313563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).