7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one

C16H11ClFNO2 — CID 178177190

IUPAC7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one
SMILESCOc1cn(-c2cccc(F)c2)c(=O)c2cc(Cl)ccc12
InChIInChI=1S/C16H11ClFNO2/c1-21-15-9-19(12-4-2-3-11(18)8-12)16(20)14-7-10(17)5-6-13(14)15/h2-9H,1H3
InChIKeyCCBGFJOFEIIXPW-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.79
Rot. Bonds2

About 7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one

7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one (PubChem CID 178177190) has the molecular formula C16H11ClFNO2 and a molecular weight of 303.72 g/mol. Its IUPAC name is 7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one
PubChem CID178177190
Molecular FormulaC16H11ClFNO2
Molecular Weight303.72 g/mol
Exact Mass303.05
IUPAC Name7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one
SMILESCOc1cn(-c2cccc(F)c2)c(=O)c2cc(Cl)ccc12
InChIInChI=1S/C16H11ClFNO2/c1-21-15-9-19(12-4-2-3-11(18)8-12)16(20)14-7-10(17)5-6-13(14)15/h2-9H,1H3
InChIKeyCCBGFJOFEIIXPW-UHFFFAOYSA-N
XLogP3.79
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate
CID 53092777
3-chloro-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583846
7-chloro-4-methoxy-2H-isoquinolin-1-one
CID 22250200
6-chloro-1,4-dimethoxy-10-methylacridin-9-one
CID 102061426
1-(3-fluorophenyl)-4,5-dimethyl-2-oxopyridine-3-carboxylic acid
CID 82121582
N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4623063
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599644
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578585
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701906
2-(3-chlorophenyl)-6-fluoro-1,2-benzothiazol-3-one
CID 56680240
N-(diaminomethylidene)-2-(3-fluorophenyl)-6-methyl-1-oxoisoquinoline-4-carboxamide;hydrochloride
CID 19937470
1-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)sulfanylethanone
CID 66072256

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one?
The IUPAC name of 7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one (CID 178177190) is 7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one.
What is the SMILES notation for 7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one?
The canonical SMILES for 7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one is COc1cn(-c2cccc(F)c2)c(=O)c2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one?
The InChIKey is CCBGFJOFEIIXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2/c1-21-15-9-19(12-4-2-3-11(18)8-12)16(20)14-7-10(17)5-6-13(14)15/h2-9H,1H3.
What are the key properties of 7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one?
7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one has a molecular weight of 303.72 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(3-fluorophenyl)-4-methoxyisoquinolin-1-one is sourced from PubChem (CID 178177190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).