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

C17H10F2N2O2 — CID 90138591

IUPAC7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2ccccc2F)c2cc(F)ccc12
InChIInChI=1S/C17H10F2N2O2/c18-11-5-6-12-13(7-11)17(21-16(22)14(12)8-20)23-9-10-3-1-2-4-15(10)19/h1-7H,9H2,(H,21,22)
InChIKeyRUCOAENMIWGFBI-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.26
Rot. Bonds3

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

7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 90138591) has the molecular formula C17H10F2N2O2 and a molecular weight of 312.28 g/mol. Its IUPAC name is 7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID90138591
Molecular FormulaC17H10F2N2O2
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2ccccc2F)c2cc(F)ccc12
InChIInChI=1S/C17H10F2N2O2/c18-11-5-6-12-13(7-11)17(21-16(22)14(12)8-20)23-9-10-3-1-2-4-15(10)19/h1-7H,9H2,(H,21,22)
InChIKeyRUCOAENMIWGFBI-UHFFFAOYSA-N
XLogP3.26
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile (CID 90138591) is 7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(OCc2ccccc2F)c2cc(F)ccc12.
What is the InChIKey of 7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is RUCOAENMIWGFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O2/c18-11-5-6-12-13(7-11)17(21-16(22)14(12)8-20)23-9-10-3-1-2-4-15(10)19/h1-7H,9H2,(H,21,22).
What are the key properties of 7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
7-fluoro-1-[(2-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 312.28 g/mol, XLogP of 3.26, 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-fluorophenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90138591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).