4-benzyl-4H-isoquinolin-1-one

C16H13NO — CID 69359963

IUPAC4-benzyl-4H-isoquinolin-1-one
SMILESO=C1N=CC(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C16H13NO/c18-16-15-9-5-4-8-14(15)13(11-17-16)10-12-6-2-1-3-7-12/h1-9,11,13H,10H2
InChIKeyDNIBAFBDXNRPTF-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.24
Rot. Bonds2

About 4-benzyl-4H-isoquinolin-1-one

4-benzyl-4H-isoquinolin-1-one (PubChem CID 69359963) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-benzyl-4H-isoquinolin-1-one.

Molecular Properties

Compound Name4-benzyl-4H-isoquinolin-1-one
PubChem CID69359963
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name4-benzyl-4H-isoquinolin-1-one
SMILESO=C1N=CC(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C16H13NO/c18-16-15-9-5-4-8-14(15)13(11-17-16)10-12-6-2-1-3-7-12/h1-9,11,13H,10H2
InChIKeyDNIBAFBDXNRPTF-UHFFFAOYSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-methylphenyl)(phenyl)methylene]benzamide
CID 4197856
2-methyl-4-phenyl-1(2H)-isoquinolinone
CID 3499770
1-Oxoisoindole
CID 191109
N-benzhydrylidenebenzamide
CID 282096
US10023592, Example 1
CID 10377377
N-[(4-fluorophenyl)methylidene]benzamide
CID 10966224
N-[(2-fluorophenyl)methylidene]benzamide
CID 71578949
4,4-Difluoroisoquinolin-1-one
CID 91492793
N-[(2R)-2-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene]benzamide
CID 134946117
N-[(2S)-2-fluoro-2-phenylcyclohexylidene]benzamide
CID 134946119
N-benzylidene-4-fluorobenzamide
CID 135079547
N-(4-Methylbenzylidene)benzamide
CID 4606839

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4H-isoquinolin-1-one?
The IUPAC name of 4-benzyl-4H-isoquinolin-1-one (CID 69359963) is 4-benzyl-4H-isoquinolin-1-one.
What is the SMILES notation for 4-benzyl-4H-isoquinolin-1-one?
The canonical SMILES for 4-benzyl-4H-isoquinolin-1-one is O=C1N=CC(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 4-benzyl-4H-isoquinolin-1-one?
The InChIKey is DNIBAFBDXNRPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c18-16-15-9-5-4-8-14(15)13(11-17-16)10-12-6-2-1-3-7-12/h1-9,11,13H,10H2.
What are the key properties of 4-benzyl-4H-isoquinolin-1-one?
4-benzyl-4H-isoquinolin-1-one has a molecular weight of 235.29 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4H-isoquinolin-1-one is sourced from PubChem (CID 69359963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).