1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

C18H11F3N2O2 — CID 71053621

IUPAC1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc(F)c(COc2[nH]c(=O)c(C#N)c3ccc(F)cc23)c1F
InChIInChI=1S/C18H11F3N2O2/c1-9-2-5-15(20)14(16(9)21)8-25-18-12-6-10(19)3-4-11(12)13(7-22)17(24)23-18/h2-6H,8H2,1H3,(H,23,24)
InChIKeyCTZFYQVUKRVYJH-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.70
Rot. Bonds3

About 1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053621) has the molecular formula C18H11F3N2O2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053621
Molecular FormulaC18H11F3N2O2
Molecular Weight344.29 g/mol
Exact Mass344.08
IUPAC Name1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc(F)c(COc2[nH]c(=O)c(C#N)c3ccc(F)cc23)c1F
InChIInChI=1S/C18H11F3N2O2/c1-9-2-5-15(20)14(16(9)21)8-25-18-12-6-10(19)3-4-11(12)13(7-22)17(24)23-18/h2-6H,8H2,1H3,(H,23,24)
InChIKeyCTZFYQVUKRVYJH-UHFFFAOYSA-N
XLogP3.70
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053621) is 1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is Cc1ccc(F)c(COc2[nH]c(=O)c(C#N)c3ccc(F)cc23)c1F.
What is the InChIKey of 1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is CTZFYQVUKRVYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O2/c1-9-2-5-15(20)14(16(9)21)8-25-18-12-6-10(19)3-4-11(12)13(7-22)17(24)23-18/h2-6H,8H2,1H3,(H,23,24).
What are the key properties of 1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 344.29 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).