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

C18H13FN2O2 — CID 71053638

IUPAC7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccccc1COc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H13FN2O2/c1-11-4-2-3-5-12(11)10-23-18-15-8-13(19)6-7-14(15)16(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22)
InChIKeyUNSYEAZVHUZGGF-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.43
Rot. Bonds3

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

7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053638) has the molecular formula C18H13FN2O2 and a molecular weight of 308.31 g/mol. Its IUPAC name is 7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053638
Molecular FormulaC18H13FN2O2
Molecular Weight308.31 g/mol
Exact Mass308.10
IUPAC Name7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccccc1COc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H13FN2O2/c1-11-4-2-3-5-12(11)10-23-18-15-8-13(19)6-7-14(15)16(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22)
InChIKeyUNSYEAZVHUZGGF-UHFFFAOYSA-N
XLogP3.43
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.43
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
N-[3-cyano-4-(4-fluorophenyl)-5,6-dihydro-4H-benzo[h]chromen-2-yl]acetamide
CID 22918710
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
1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 89229280
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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053638) is 7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile is Cc1ccccc1COc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is UNSYEAZVHUZGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2/c1-11-4-2-3-5-12(11)10-23-18-15-8-13(19)6-7-14(15)16(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22).
What are the key properties of 7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile?
7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 308.31 g/mol, XLogP of 3.43, 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-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).