2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one

C21H18N2O — CID 171354987

IUPAC2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cccc(-c3cccnc3)c2CCN1Cc1ccccc1
InChIInChI=1S/C21H18N2O/c24-21-20-10-4-9-18(17-8-5-12-22-14-17)19(20)11-13-23(21)15-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2
InChIKeyMABJKNSUXHOECB-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.95
Rot. Bonds3

About 2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one

2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 171354987) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
PubChem CID171354987
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cccc(-c3cccnc3)c2CCN1Cc1ccccc1
InChIInChI=1S/C21H18N2O/c24-21-20-10-4-9-18(17-8-5-12-22-14-17)19(20)11-13-23(21)15-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2
InChIKeyMABJKNSUXHOECB-UHFFFAOYSA-N
XLogP3.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-benzyl-3-pyridin-3-yl-7,8-dihydro-6H-pyrido[2,3-b]pyrazine
CID 58523776
5-benzyl-4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
CID 86288547
2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide
CID 25063765
(2Z)-2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583141
3-(2-methyl-3-phenylphenyl)pyridine
CID 91046767
2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 4054509
N-[1-(pyridin-3-ylmethyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 77033864
1-benzyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230103
4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 135259926
2-[(4-fluorophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one
CID 3652278
9-hydroxy-1,8-dioxo-2-(pyridin-3-ylmethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 134385056
2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(furan-2-ylmethyl)acetamide
CID 2152016

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one (CID 171354987) is 2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one is O=C1c2cccc(-c3cccnc3)c2CCN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is MABJKNSUXHOECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c24-21-20-10-4-9-18(17-8-5-12-22-14-17)19(20)11-13-23(21)15-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2.
What are the key properties of 2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one?
2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 314.39 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 171354987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).