2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one

C23H18N2O3 — CID 44721584

IUPAC2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc3c(c2)OCCO3)nn1Cc1ccccc1
InChIInChI=1S/C23H18N2O3/c26-23-19-9-5-4-8-18(19)22(24-25(23)15-16-6-2-1-3-7-16)17-10-11-20-21(14-17)28-13-12-27-20/h1-11,14H,12-13,15H2
InChIKeyJOWGORXFSWAPJZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.88
Rot. Bonds3

About 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one

2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one (PubChem CID 44721584) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one
PubChem CID44721584
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc3c(c2)OCCO3)nn1Cc1ccccc1
InChIInChI=1S/C23H18N2O3/c26-23-19-9-5-4-8-18(19)22(24-25(23)15-16-6-2-1-3-7-16)17-10-11-20-21(14-17)28-13-12-27-20/h1-11,14H,12-13,15H2
InChIKeyJOWGORXFSWAPJZ-UHFFFAOYSA-N
XLogP3.88
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pumafentrine
CID 3052763
cis-(-)-4-(3,4-Dimethoxyphenyl)-2-[4-(morpholinomethyl)benzyl]-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000774
cis-4-(3,4-Dimethoxyphenyl)-2-[2-(morpholinomethyl)benzyl]-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000950
2-Methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one
CID 56665357
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
CID 56668789
N-(2-(3,4-Dimethoxyphenyl)ethyl)-3,4-dihydro-3-methyl-4-oxo-1-phthalazineacetamide
CID 1072359
(3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 3755793
2-Benzyl-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 10980260
4-[6-[5-(3-Cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide
CID 10326035
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
CID 46227215
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 46227328
7,8-dimethoxy-2-(2-phenoxyethyl)phthalazin-1(2H)-one
CID 661377

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one?
The IUPAC name of 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one (CID 44721584) is 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one is O=c1c2ccccc2c(-c2ccc3c(c2)OCCO3)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one?
The InChIKey is JOWGORXFSWAPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-23-19-9-5-4-8-18(19)22(24-25(23)15-16-6-2-1-3-7-16)17-10-11-20-21(14-17)28-13-12-27-20/h1-11,14H,12-13,15H2.
What are the key properties of 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one?
2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one has a molecular weight of 370.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one is sourced from PubChem (CID 44721584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).