6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile

C18H12F2N2O2 — CID 59025644

IUPAC6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile
SMILESCOc1ccc(Cn2cc(C#N)c(=O)c3cc(F)c(F)cc32)cc1
InChIInChI=1S/C18H12F2N2O2/c1-24-13-4-2-11(3-5-13)9-22-10-12(8-21)18(23)14-6-15(19)16(20)7-17(14)22/h2-7,10H,9H2,1H3
InChIKeySOCBRBJTLLAASV-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.21
Rot. Bonds3

About 6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile

6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile (PubChem CID 59025644) has the molecular formula C18H12F2N2O2 and a molecular weight of 326.30 g/mol. Its IUPAC name is 6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile
PubChem CID59025644
Molecular FormulaC18H12F2N2O2
Molecular Weight326.30 g/mol
Exact Mass326.09
IUPAC Name6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile
SMILESCOc1ccc(Cn2cc(C#N)c(=O)c3cc(F)c(F)cc32)cc1
InChIInChI=1S/C18H12F2N2O2/c1-24-13-4-2-11(3-5-13)9-22-10-12(8-21)18(23)14-6-15(19)16(20)7-17(14)22/h2-7,10H,9H2,1H3
InChIKeySOCBRBJTLLAASV-UHFFFAOYSA-N
XLogP3.21
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile
CID 97032665
7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile
CID 71157953
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686
6-fluoro-7-(2-morpholin-4-ylethylamino)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 59025598
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile
CID 71859708
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 2137282
1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile
CID 99838930
5-fluoro-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 3069741
6-methoxy-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
CID 141464853
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile
CID 97032687

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile?
The IUPAC name of 6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile (CID 59025644) is 6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile?
The canonical SMILES for 6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile is COc1ccc(Cn2cc(C#N)c(=O)c3cc(F)c(F)cc32)cc1.
What is the InChIKey of 6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile?
The InChIKey is SOCBRBJTLLAASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O2/c1-24-13-4-2-11(3-5-13)9-22-10-12(8-21)18(23)14-6-15(19)16(20)7-17(14)22/h2-7,10H,9H2,1H3.
What are the key properties of 6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile?
6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile has a molecular weight of 326.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 59025644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).