4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one

C22H24ClN3O — CID 2267

💊View drug profile → azelastine
IUPAC4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
SMILESCN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
InChIKeyMBUVEWMHONZEQD-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.30
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one (PubChem CID 2267) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
PubChem CID2267
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
SMILESCN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
InChIKeyMBUVEWMHONZEQD-UHFFFAOYSA-N
XLogP4.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Azelastine Hydrochloride
CID 54360
1-benzoyl-5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole
CID 4685291
1(2H)-Phthalazinone, 4-(p-chlorobenzyl)-2-(2-(dimethylamino)ethyl)-, hydrochloride
CID 203096
4-[(4-Chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one
CID 52937223
4-(4-chlorobenzyl)-2-methylphthalazin-1(2H)-one
CID 11522042
4-(4-chlorobenzyl)-2-allylphthalazin-1(2H)-one
CID 15959119
Flezelastine
CID 60432
Talastine
CID 65624
(S)-Azelastine
CID 12831281
Desmethylazelastine
CID 162558
4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
CID 15254720
4-[(4-Chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)phthalazin-1-one
CID 52937222

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one (CID 2267) is 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one is CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one?
The InChIKey is MBUVEWMHONZEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one has a molecular weight of 381.91 g/mol, XLogP of 4.30, 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-(1-methylazepan-4-yl)phthalazin-1-one is sourced from PubChem (CID 2267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).