1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one

C18H16ClNO3 — CID 19098787

IUPAC1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)C(c1cccc(Cl)c1)N=C(C)C2=O
InChIInChI=1S/C18H16ClNO3/c1-10-18(21)14-9-16(23-3)15(22-2)8-13(14)17(20-10)11-5-4-6-12(19)7-11/h4-9,17H,1-3H3
InChIKeyOJSRCNPFEGRFHY-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.10
Rot. Bonds3

About 1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one

1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one (PubChem CID 19098787) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one
PubChem CID19098787
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)C(c1cccc(Cl)c1)N=C(C)C2=O
InChIInChI=1S/C18H16ClNO3/c1-10-18(21)14-9-16(23-3)15(22-2)8-13(14)17(20-10)11-5-4-6-12(19)7-11/h4-9,17H,1-3H3
InChIKeyOJSRCNPFEGRFHY-UHFFFAOYSA-N
XLogP4.10
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one (CID 19098787) is 1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one is COc1cc2c(cc1OC)C(c1cccc(Cl)c1)N=C(C)C2=O.
What is the InChIKey of 1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one?
The InChIKey is OJSRCNPFEGRFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-10-18(21)14-9-16(23-3)15(22-2)8-13(14)17(20-10)11-5-4-6-12(19)7-11/h4-9,17H,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one?
1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one has a molecular weight of 329.78 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-1H-isoquinolin-4-one is sourced from PubChem (CID 19098787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).