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

C19H11FN2O2 — CID 89229280

IUPAC1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESC#Cc1ccccc1COc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C19H11FN2O2/c1-2-12-5-3-4-6-13(12)11-24-19-16-9-14(20)7-8-15(16)17(10-21)18(23)22-19/h1,3-9H,11H2,(H,22,23)
InChIKeyIVLWNOLSCQEZLJ-UHFFFAOYSA-N
MW318.31 g/mol
LogP3.10
Rot. Bonds3

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

1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 89229280) has the molecular formula C19H11FN2O2 and a molecular weight of 318.31 g/mol. Its IUPAC name is 1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID89229280
Molecular FormulaC19H11FN2O2
Molecular Weight318.31 g/mol
Exact Mass318.08
IUPAC Name1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESC#Cc1ccccc1COc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C19H11FN2O2/c1-2-12-5-3-4-6-13(12)11-24-19-16-9-14(20)7-8-15(16)17(10-21)18(23)22-19/h1,3-9H,11H2,(H,22,23)
InChIKeyIVLWNOLSCQEZLJ-UHFFFAOYSA-N
XLogP3.10
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(2-ethynylphenyl)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

Related Compounds

1-[(2-chloro-6-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053545
7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053564
1-[(2,6-difluoro-3-methylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053621
7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053638
4-ethynyl-7-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one
CID 89229283
4-ethynyl-7-fluoro-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinolin-3-one
CID 89229286
1-[(2-cyanophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 90138536
1-[(2,6-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 90138538
1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 90138543
7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile
CID 90138545
7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 90138591
7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methoxy]-2H-isoquinoline-4-carbonitrile
CID 90138593

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 89229280) is 1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is C#Cc1ccccc1COc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is IVLWNOLSCQEZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN2O2/c1-2-12-5-3-4-6-13(12)11-24-19-16-9-14(20)7-8-15(16)17(10-21)18(23)22-19/h1,3-9H,11H2,(H,22,23).
What are the key properties of 1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 318.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 89229280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).