2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid

C20H16BrFN2O4 — CID 166378112

IUPAC2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(NCC(Cc1cccc(F)c1)C(=O)O)c1c[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C20H16BrFN2O4/c21-13-4-5-17-15(8-13)18(25)16(10-23-17)19(26)24-9-12(20(27)28)6-11-2-1-3-14(22)7-11/h1-5,7-8,10,12H,6,9H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyRDZYQOSOTAJPFI-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.10
Rot. Bonds6

About 2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid

2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid (PubChem CID 166378112) has the molecular formula C20H16BrFN2O4 and a molecular weight of 447.26 g/mol. Its IUPAC name is 2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid
PubChem CID166378112
Molecular FormulaC20H16BrFN2O4
Molecular Weight447.26 g/mol
Exact Mass446.03
IUPAC Name2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(NCC(Cc1cccc(F)c1)C(=O)O)c1c[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C20H16BrFN2O4/c21-13-4-5-17-15(8-13)18(25)16(10-23-17)19(26)24-9-12(20(27)28)6-11-2-1-3-14(22)7-11/h1-5,7-8,10,12H,6,9H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyRDZYQOSOTAJPFI-UHFFFAOYSA-N
XLogP3.10
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide
CID 25235213
N-(3-bromophenyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 39849718
6-bromo-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172682995
6-benzyl-N-(2-(18F)fluoroethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 25210565
N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide
CID 141331207
2-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277
6-bromo-N-methyl-4-oxo-N-phenyl-1H-quinoline-3-carboxamide
CID 141109801
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 111451138
methyl 3-[(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)amino]propanoate
CID 71706440
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 68979143
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
6-fluoro-N-(4-fluorophenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 39849776

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid (CID 166378112) is 2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid is O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1c[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of 2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is RDZYQOSOTAJPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O4/c21-13-4-5-17-15(8-13)18(25)16(10-23-17)19(26)24-9-12(20(27)28)6-11-2-1-3-14(22)7-11/h1-5,7-8,10,12H,6,9H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid?
2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 447.26 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]methyl]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 166378112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).