2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one

C22H18ClNO2 — CID 134869149

IUPAC2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2C(O)C(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIInChI=1S/C22H18ClNO2/c23-17-12-10-16(11-13-17)20-21(25)18-8-4-5-9-19(18)22(26)24(20)14-15-6-2-1-3-7-15/h1-13,20-21,25H,14H2
InChIKeyLOUAZAHPDBIFMT-UHFFFAOYSA-N
MW363.84 g/mol
LogP4.77
Rot. Bonds3

About 2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one

2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one (PubChem CID 134869149) has the molecular formula C22H18ClNO2 and a molecular weight of 363.84 g/mol. Its IUPAC name is 2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
PubChem CID134869149
Molecular FormulaC22H18ClNO2
Molecular Weight363.84 g/mol
Exact Mass363.10
IUPAC Name2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2C(O)C(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIInChI=1S/C22H18ClNO2/c23-17-12-10-16(11-13-17)20-21(25)18-8-4-5-9-19(18)22(26)24(20)14-15-6-2-1-3-7-15/h1-13,20-21,25H,14H2
InChIKeyLOUAZAHPDBIFMT-UHFFFAOYSA-N
XLogP4.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813254
(2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 67276282
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 139206283
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813116
2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one
CID 132543851
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
1-benzyl-3-hydroxy-4-(4-methylphenyl)azetidin-2-one
CID 91824522
3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70850070

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one (CID 134869149) is 2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2C(O)C(c2ccc(Cl)cc2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is LOUAZAHPDBIFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2/c23-17-12-10-16(11-13-17)20-21(25)18-8-4-5-9-19(18)22(26)24(20)14-15-6-2-1-3-7-15/h1-13,20-21,25H,14H2.
What are the key properties of 2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one?
2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 363.84 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 134869149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).