1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

C18H12ClFN2O2 — CID 71053582

IUPAC1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc(Cl)c(COc2[nH]c(=O)c(C#N)c3ccc(F)cc23)c1
InChIInChI=1S/C18H12ClFN2O2/c1-10-2-5-16(19)11(6-10)9-24-18-14-7-12(20)3-4-13(14)15(8-21)17(23)22-18/h2-7H,9H2,1H3,(H,22,23)
InChIKeyUBFQNEURIWOXDT-UHFFFAOYSA-N
MW342.76 g/mol
LogP4.08
Rot. Bonds3

About 1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053582) has the molecular formula C18H12ClFN2O2 and a molecular weight of 342.76 g/mol. Its IUPAC name is 1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053582
Molecular FormulaC18H12ClFN2O2
Molecular Weight342.76 g/mol
Exact Mass342.06
IUPAC Name1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc(Cl)c(COc2[nH]c(=O)c(C#N)c3ccc(F)cc23)c1
InChIInChI=1S/C18H12ClFN2O2/c1-10-2-5-16(19)11(6-10)9-24-18-14-7-12(20)3-4-13(14)15(8-21)17(23)22-18/h2-7H,9H2,1H3,(H,22,23)
InChIKeyUBFQNEURIWOXDT-UHFFFAOYSA-N
XLogP4.08
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053582) is 1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is Cc1ccc(Cl)c(COc2[nH]c(=O)c(C#N)c3ccc(F)cc23)c1.
What is the InChIKey of 1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is UBFQNEURIWOXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O2/c1-10-2-5-16(19)11(6-10)9-24-18-14-7-12(20)3-4-13(14)15(8-21)17(23)22-18/h2-7H,9H2,1H3,(H,22,23).
What are the key properties of 1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 342.76 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).