6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one

C17H14ClNO2 — CID 22401333

IUPAC6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one
SMILESCn1c(CO)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H14ClNO2/c1-19-15(10-20)16(11-5-3-2-4-6-11)14-9-12(18)7-8-13(14)17(19)21/h2-9,20H,10H2,1H3
InChIKeyLFMDHVADHJHPEN-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.35
Rot. Bonds2

About 6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one

6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one (PubChem CID 22401333) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one
PubChem CID22401333
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one
SMILESCn1c(CO)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H14ClNO2/c1-19-15(10-20)16(11-5-3-2-4-6-11)14-9-12(18)7-8-13(14)17(19)21/h2-9,20H,10H2,1H3
InChIKeyLFMDHVADHJHPEN-UHFFFAOYSA-N
XLogP3.35
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CHEMBL1812728 (26)
CID 15337406
1-(7-Chloro-3,3-dimethyl-4-oxonaphthalen-1-yl)pyridin-2-one
CID 14957723
3-(Aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one
CID 22175298
3-(Aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one
CID 22175474
3-(Aminomethyl)-6-chloro-2-pentyl-4-phenylisoquinolin-1-one
CID 22175618
3-(Aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one
CID 22175709
3-(Aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one
CID 22176165
3-(Aminomethyl)-6-chloro-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
CID 22176405
US11111237, Example 154
CID 156208019
3-(2-Aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride
CID 56676512
6-Chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
CID 56679836
6-Chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 10018487

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one?
The IUPAC name of 6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one (CID 22401333) is 6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one is Cn1c(CO)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one?
The InChIKey is LFMDHVADHJHPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-19-15(10-20)16(11-5-3-2-4-6-11)14-9-12(18)7-8-13(14)17(19)21/h2-9,20H,10H2,1H3.
What are the key properties of 6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one?
6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one has a molecular weight of 299.76 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 22401333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).