1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

C17H9ClF2N2O2 — CID 90138566

IUPAC1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2c(F)cccc2Cl)c2cc(F)ccc12
InChIInChI=1S/C17H9ClF2N2O2/c18-14-2-1-3-15(20)13(14)8-24-17-11-6-9(19)4-5-10(11)12(7-21)16(23)22-17/h1-6H,8H2,(H,22,23)
InChIKeyXJQVCWPDTHDAHL-UHFFFAOYSA-N
MW346.72 g/mol
LogP3.91
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 90138566) has the molecular formula C17H9ClF2N2O2 and a molecular weight of 346.72 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID90138566
Molecular FormulaC17H9ClF2N2O2
Molecular Weight346.72 g/mol
Exact Mass346.03
IUPAC Name1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2c(F)cccc2Cl)c2cc(F)ccc12
InChIInChI=1S/C17H9ClF2N2O2/c18-14-2-1-3-15(20)13(14)8-24-17-11-6-9(19)4-5-10(11)12(7-21)16(23)22-17/h1-6H,8H2,(H,22,23)
InChIKeyXJQVCWPDTHDAHL-UHFFFAOYSA-N
XLogP3.91
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.72
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 90138566) is 1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(OCc2c(F)cccc2Cl)c2cc(F)ccc12.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is XJQVCWPDTHDAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF2N2O2/c18-14-2-1-3-15(20)13(14)8-24-17-11-6-9(19)4-5-10(11)12(7-21)16(23)22-17/h1-6H,8H2,(H,22,23).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 346.72 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90138566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).