6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C17H11BrFNO3 — CID 94674258

IUPAC6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C17H11BrFNO3/c18-11-3-6-15-13(7-11)16(21)14(17(22)23)9-20(15)8-10-1-4-12(19)5-2-10/h1-7,9H,8H2,(H,22,23)
InChIKeyWLMXHBXWFDMJHR-UHFFFAOYSA-N
MW376.18 g/mol
LogP3.65
Rot. Bonds3

About 6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 94674258) has the molecular formula C17H11BrFNO3 and a molecular weight of 376.18 g/mol. Its IUPAC name is 6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID94674258
Molecular FormulaC17H11BrFNO3
Molecular Weight376.18 g/mol
Exact Mass374.99
IUPAC Name6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C17H11BrFNO3/c18-11-3-6-15-13(7-11)16(21)14(17(22)23)9-20(15)8-10-1-4-12(19)5-2-10/h1-7,9H,8H2,(H,22,23)
InChIKeyWLMXHBXWFDMJHR-UHFFFAOYSA-N
XLogP3.65
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084
6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 71595933
1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium
CID 91865856
6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674245
6-fluoro-4-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]quinoline-3-carboxylic acid
CID 56771912
1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 94674233
2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 144975031
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
6-chloro-1-[(4-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)quinolin-4-one
CID 52998470
1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide
CID 126652525
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198
1-[2-(4-fluorophenyl)ethyl]-4-oxoquinoline-3-carboxylic acid
CID 171745595

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 94674258) is 6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WLMXHBXWFDMJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFNO3/c18-11-3-6-15-13(7-11)16(21)14(17(22)23)9-20(15)8-10-1-4-12(19)5-2-10/h1-7,9H,8H2,(H,22,23).
What are the key properties of 6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 376.18 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 94674258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).