6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one

C22H16ClNO — CID 138974049

IUPAC6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one
SMILESCn1c(-c2ccccc2)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H16ClNO/c1-24-21(16-10-6-3-7-11-16)20(15-8-4-2-5-9-15)19-14-17(23)12-13-18(19)22(24)25/h2-14H,1H3
InChIKeyKTEXZBVPHJSLOV-UHFFFAOYSA-N
MW345.83 g/mol
LogP5.53
Rot. Bonds2

About 6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one

6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one (PubChem CID 138974049) has the molecular formula C22H16ClNO and a molecular weight of 345.83 g/mol. Its IUPAC name is 6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one
PubChem CID138974049
Molecular FormulaC22H16ClNO
Molecular Weight345.83 g/mol
Exact Mass345.09
IUPAC Name6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one
SMILESCn1c(-c2ccccc2)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H16ClNO/c1-24-21(16-10-6-3-7-11-16)20(15-8-4-2-5-9-15)19-14-17(23)12-13-18(19)22(24)25/h2-14H,1H3
InChIKeyKTEXZBVPHJSLOV-UHFFFAOYSA-N
XLogP5.53
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.83
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-chloro-N-cyclohexylbenzamide
CID 24752728
Bibx-79
CID 501396
N-(1-(4-chlorophenyl)-3-(dimethylamino)propyl)-4-phenylbenzamide
CID 11663047
(3-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489809
(4-Benzylpiperidin-1-yl)(3-chlorophenyl)methanone
CID 814705
(13aS)-11-chloro-10-iodo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168280199
(4-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489810
N-[2-(3,4-Dichloro-phenyl)-4-(4-phenyl-piperidin-1-yl)-butyl]-N-methyl-benzamide
CID 9849962
2-Methyl-1-oxo-4-o-tolyl-1,2-dihydro-isoquinoline-3-carboxylic acid (2-chloro-benzyl)-methyl-amide
CID 10094248
1-(6,7-Dichloro-3,3-dimethyl-4-oxonaphthalen-1-yl)pyridin-2-one
CID 14957727
6-Chloro-2-methyl-1-oxo-4-phenyl-1,2-dihydro-isoquinoline-3-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 15214194
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-methylbenzamide
CID 118247047

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one?
The IUPAC name of 6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one (CID 138974049) is 6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one.
What is the SMILES notation for 6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one?
The canonical SMILES for 6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one is Cn1c(-c2ccccc2)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one?
The InChIKey is KTEXZBVPHJSLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO/c1-24-21(16-10-6-3-7-11-16)20(15-8-4-2-5-9-15)19-14-17(23)12-13-18(19)22(24)25/h2-14H,1H3.
What are the key properties of 6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one?
6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one has a molecular weight of 345.83 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3,4-diphenylisoquinolin-1-one is sourced from PubChem (CID 138974049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).