4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one

C32H36ClN3O3 — CID 3066475

IUPAC4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one
SMILESCOc1ccc(CCCN2CCCC(n3nc(Cc4ccc(Cl)cc4)c4ccccc4c3=O)CC2)cc1OC
InChIInChI=1S/C32H36ClN3O3/c1-38-30-16-13-23(22-31(30)39-2)7-5-18-35-19-6-8-26(17-20-35)36-32(37)28-10-4-3-9-27(28)29(34-36)21-24-11-14-25(33)15-12-24/h3-4,9-16,22,26H,5-8,17-21H2,1-2H3
InChIKeyJCBMHDIUMPGPBE-UHFFFAOYSA-N
MW546.11 g/mol
LogP6.32
Rot. Bonds9

About 4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one (PubChem CID 3066475) has the molecular formula C32H36ClN3O3 and a molecular weight of 546.11 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one
PubChem CID3066475
Molecular FormulaC32H36ClN3O3
Molecular Weight546.11 g/mol
Exact Mass545.24
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one
SMILESCOc1ccc(CCCN2CCCC(n3nc(Cc4ccc(Cl)cc4)c4ccccc4c3=O)CC2)cc1OC
InChIInChI=1S/C32H36ClN3O3/c1-38-30-16-13-23(22-31(30)39-2)7-5-18-35-19-6-8-26(17-20-35)36-32(37)28-10-4-3-9-27(28)29(34-36)21-24-11-14-25(33)15-12-24/h3-4,9-16,22,26H,5-8,17-21H2,1-2H3
InChIKeyJCBMHDIUMPGPBE-UHFFFAOYSA-N
XLogP6.32
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one with MolForge

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Related Compounds

4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
CID 3066466
2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 67548733
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one
CID 110187764
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 3066529
4-[(4-chlorophenyl)methyl]-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phthalazin-1-one
CID 110187816
4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
CID 110187511
4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
CID 3066524
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
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-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one (CID 3066475) is 4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one is COc1ccc(CCCN2CCCC(n3nc(Cc4ccc(Cl)cc4)c4ccccc4c3=O)CC2)cc1OC.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one?
The InChIKey is JCBMHDIUMPGPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O3/c1-38-30-16-13-23(22-31(30)39-2)7-5-18-35-19-6-8-26(17-20-35)36-32(37)28-10-4-3-9-27(28)29(34-36)21-24-11-14-25(33)15-12-24/h3-4,9-16,22,26H,5-8,17-21H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one has a molecular weight of 546.11 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one is sourced from PubChem (CID 3066475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).