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

C17H9F3N2O2 — CID 90138543

IUPAC1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2ccc(F)cc2F)c2cc(F)ccc12
InChIInChI=1S/C17H9F3N2O2/c18-10-3-4-12-13(5-10)17(22-16(23)14(12)7-21)24-8-9-1-2-11(19)6-15(9)20/h1-6H,8H2,(H,22,23)
InChIKeyNFENILCTMKQFTP-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.40
Rot. Bonds3

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

1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 90138543) has the molecular formula C17H9F3N2O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID90138543
Molecular FormulaC17H9F3N2O2
Molecular Weight330.27 g/mol
Exact Mass330.06
IUPAC Name1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2ccc(F)cc2F)c2cc(F)ccc12
InChIInChI=1S/C17H9F3N2O2/c18-10-3-4-12-13(5-10)17(22-16(23)14(12)7-21)24-8-9-1-2-11(19)6-15(9)20/h1-6H,8H2,(H,22,23)
InChIKeyNFENILCTMKQFTP-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

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Related Compounds

1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57396259
1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 89229280
4-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587810
7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile
CID 90137705
1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 90137702
2,4-difluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 64765828
4-amino-7-fluoro-1-[[2-(trifluoromethyl)phenyl]methoxy]-2H-isoquinolin-3-one
CID 163575031
2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113385070
1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 89229255
7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053557
3-[(2,4-difluorophenyl)methoxy]-1H-pyridin-2-one
CID 91482567
2-amino-4-[4-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394954

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 90138543) is 1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(OCc2ccc(F)cc2F)c2cc(F)ccc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is NFENILCTMKQFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O2/c18-10-3-4-12-13(5-10)17(22-16(23)14(12)7-21)24-8-9-1-2-11(19)6-15(9)20/h1-6H,8H2,(H,22,23).
What are the key properties of 1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2,4-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-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90138543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).