3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid

C26H20BrFN2O3 — CID 135357349

IUPAC3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(F)(C(=O)O)c1ccccc1
InChIInChI=1S/C26H20BrFN2O3/c1-16-22(24(31)29-15-26(28,25(32)33)18-10-6-3-7-11-18)20-14-19(27)12-13-21(20)30-23(16)17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,29,31)(H,32,33)
InChIKeyIUIMLVHWHIDFJS-UHFFFAOYSA-N
MW507.36 g/mol
LogP5.65
Rot. Bonds6

About 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid

3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid (PubChem CID 135357349) has the molecular formula C26H20BrFN2O3 and a molecular weight of 507.36 g/mol. Its IUPAC name is 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
PubChem CID135357349
Molecular FormulaC26H20BrFN2O3
Molecular Weight507.36 g/mol
Exact Mass506.06
IUPAC Name3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(F)(C(=O)O)c1ccccc1
InChIInChI=1S/C26H20BrFN2O3/c1-16-22(24(31)29-15-26(28,25(32)33)18-10-6-3-7-11-18)20-14-19(27)12-13-21(20)30-23(16)17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,29,31)(H,32,33)
InChIKeyIUIMLVHWHIDFJS-UHFFFAOYSA-N
XLogP5.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.36
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic 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

Cinchoninic acid, 6-bromo-2-phenyl-
CID 208775
{[2-(2-Fluoro-phenyl)-quinoline-4-carbonyl]-amino}-phenyl-acetic acid methyl ester
CID 10136512
3-Phenyl-3-[(2-phenyl-quinoline-4-carbonyl)-amino]-propionic acid methyl ester
CID 10835383
3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10837046
US10189788, Example 7
CID 118947820
US10189788, Example 77
CID 118948258
US10189788, Example 1
CID 118948371
US10189788, Example 48
CID 118948515
US10189788, Example 49
CID 118948617
N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide
CID 122182521
N-[[6-bromo-4-(phenylcarbamoyl)quinolin-2-yl]methyl]-N'-hydroxyheptanediamide
CID 122182524
US10117864, Example 1
CID 122551092

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid?
The IUPAC name of 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid (CID 135357349) is 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid?
The canonical SMILES for 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(F)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid?
The InChIKey is IUIMLVHWHIDFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrFN2O3/c1-16-22(24(31)29-15-26(28,25(32)33)18-10-6-3-7-11-18)20-14-19(27)12-13-21(20)30-23(16)17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid?
3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid has a molecular weight of 507.36 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid is sourced from PubChem (CID 135357349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).