4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one

C23H27ClN3O+ — CID 110186147

IUPAC4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one
SMILESC[N+]1(C)CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C23H27ClN3O/c1-27(2)14-5-6-19(13-15-27)26-23(28)21-8-4-3-7-20(21)22(25-26)16-17-9-11-18(24)12-10-17/h3-4,7-12,19H,5-6,13-16H2,1-2H3/q+1
InChIKeyFDLGLUIVHGJLHM-UHFFFAOYSA-N
MW396.94 g/mol
LogP4.44
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one (PubChem CID 110186147) has the molecular formula C23H27ClN3O+ and a molecular weight of 396.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one
PubChem CID110186147
Molecular FormulaC23H27ClN3O+
Molecular Weight396.94 g/mol
Exact Mass396.18
IUPAC Name4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one
SMILESC[N+]1(C)CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C23H27ClN3O/c1-27(2)14-5-6-19(13-15-27)26-23(28)21-8-4-3-7-20(21)22(25-26)16-17-9-11-18(24)12-10-17/h3-4,7-12,19H,5-6,13-16H2,1-2H3/q+1
InChIKeyFDLGLUIVHGJLHM-UHFFFAOYSA-N
XLogP4.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methyl-1-oxidoazepan-1-ium-4-yl]phthalazin-1-one
CID 71313563
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]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066475
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
4-[(4-chlorophenyl)methyl]-6-hydroxy-2-(1-methylpiperidin-4-yl)phthalazin-1-one
CID 110187686
2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one
CID 110187414

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one (CID 110186147) is 4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one is C[N+]1(C)CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one?
The InChIKey is FDLGLUIVHGJLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN3O/c1-27(2)14-5-6-19(13-15-27)26-23(28)21-8-4-3-7-20(21)22(25-26)16-17-9-11-18(24)12-10-17/h3-4,7-12,19H,5-6,13-16H2,1-2H3/q+1.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one has a molecular weight of 396.94 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one is sourced from PubChem (CID 110186147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).