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

C17H9F3N2O2 — CID 90138538

IUPAC1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2c(F)cccc2F)c2cc(F)ccc12
InChIInChI=1S/C17H9F3N2O2/c18-9-4-5-10-11(6-9)17(22-16(23)12(10)7-21)24-8-13-14(19)2-1-3-15(13)20/h1-6H,8H2,(H,22,23)
InChIKeyJKOIVQXZIPKXQA-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.40
Rot. Bonds3

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

1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 90138538) has the molecular formula C17H9F3N2O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID90138538
Molecular FormulaC17H9F3N2O2
Molecular Weight330.27 g/mol
Exact Mass330.06
IUPAC Name1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2c(F)cccc2F)c2cc(F)ccc12
InChIInChI=1S/C17H9F3N2O2/c18-9-4-5-10-11(6-9)17(22-16(23)12(10)7-21)24-8-13-14(19)2-1-3-15(13)20/h1-6H,8H2,(H,22,23)
InChIKeyJKOIVQXZIPKXQA-UHFFFAOYSA-N
XLogP3.40
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 90138538) is 1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(OCc2c(F)cccc2F)c2cc(F)ccc12.
What is the InChIKey of 1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is JKOIVQXZIPKXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O2/c18-9-4-5-10-11(6-9)17(22-16(23)12(10)7-21)24-8-13-14(19)2-1-3-15(13)20/h1-6H,8H2,(H,22,23).
What are the key properties of 1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 330.27 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90138538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).