1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid

C18H11FN2O3 — CID 94947489

IUPAC1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid
SMILESN#Cc1cccc(Cn2c(=O)ccc3cc(C(=O)O)cc(F)c32)c1
InChIInChI=1S/C18H11FN2O3/c19-15-8-14(18(23)24)7-13-4-5-16(22)21(17(13)15)10-12-3-1-2-11(6-12)9-20/h1-8H,10H2,(H,23,24)
InChIKeyMARMKUKIQKZAIV-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.76
Rot. Bonds3

About 1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid

1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid (PubChem CID 94947489) has the molecular formula C18H11FN2O3 and a molecular weight of 322.30 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid
PubChem CID94947489
Molecular FormulaC18H11FN2O3
Molecular Weight322.30 g/mol
Exact Mass322.08
IUPAC Name1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid
SMILESN#Cc1cccc(Cn2c(=O)ccc3cc(C(=O)O)cc(F)c32)c1
InChIInChI=1S/C18H11FN2O3/c19-15-8-14(18(23)24)7-13-4-5-16(22)21(17(13)15)10-12-3-1-2-11(6-12)9-20/h1-8H,10H2,(H,23,24)
InChIKeyMARMKUKIQKZAIV-UHFFFAOYSA-N
XLogP2.76
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-fluoro-1-[(4-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
CID 94947467
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902720
8-fluoro-2-oxo-1-(2-piperidin-1-ylethyl)quinoline-6-carboxylic acid
CID 94947485
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
8-ethyl-1-[(4-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
CID 94947438
1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 11832625
3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile
CID 83968887
3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile
CID 81115806
3-[(4-methyl-6-oxo-2-pyrrolidin-1-ylpyrimidin-1-yl)methyl]benzonitrile
CID 53201042
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474
3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549336

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid (CID 94947489) is 1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid is N#Cc1cccc(Cn2c(=O)ccc3cc(C(=O)O)cc(F)c32)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid?
The InChIKey is MARMKUKIQKZAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O3/c19-15-8-14(18(23)24)7-13-4-5-16(22)21(17(13)15)10-12-3-1-2-11(6-12)9-20/h1-8H,10H2,(H,23,24).
What are the key properties of 1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid?
1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid has a molecular weight of 322.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid is sourced from PubChem (CID 94947489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).