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

C18H12F2N2O2 — CID 71053564

IUPAC7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1cccc(F)c1COc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H12F2N2O2/c1-10-3-2-4-16(20)15(10)9-24-18-13-7-11(19)5-6-12(13)14(8-21)17(23)22-18/h2-7H,9H2,1H3,(H,22,23)
InChIKeyXVDYINUJENNOIE-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.57
Rot. Bonds3

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

7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053564) has the molecular formula C18H12F2N2O2 and a molecular weight of 326.30 g/mol. Its IUPAC name is 7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053564
Molecular FormulaC18H12F2N2O2
Molecular Weight326.30 g/mol
Exact Mass326.09
IUPAC Name7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1cccc(F)c1COc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H12F2N2O2/c1-10-3-2-4-16(20)15(10)9-24-18-13-7-11(19)5-6-12(13)14(8-21)17(23)22-18/h2-7H,9H2,1H3,(H,22,23)
InChIKeyXVDYINUJENNOIE-UHFFFAOYSA-N
XLogP3.57
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-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 7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053564) is 7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile is Cc1cccc(F)c1COc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is XVDYINUJENNOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O2/c1-10-3-2-4-16(20)15(10)9-24-18-13-7-11(19)5-6-12(13)14(8-21)17(23)22-18/h2-7H,9H2,1H3,(H,22,23).
What are the key properties of 7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 326.30 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).