3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid

C20H20F2N2O4 — CID 119207885

IUPAC3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C20H20F2N2O4/c21-15-6-5-12(9-16(15)22)11-24(8-7-18(25)26)20(28)14-10-13-3-1-2-4-17(13)23-19(14)27/h5-6,9-10H,1-4,7-8,11H2,(H,23,27)(H,25,26)
InChIKeyWHVIQGZEAHEMBY-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.65
Rot. Bonds6

About 3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid (PubChem CID 119207885) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid
PubChem CID119207885
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C20H20F2N2O4/c21-15-6-5-12(9-16(15)22)11-24(8-7-18(25)26)20(28)14-10-13-3-1-2-4-17(13)23-19(14)27/h5-6,9-10H,1-4,7-8,11H2,(H,23,27)(H,25,26)
InChIKeyWHVIQGZEAHEMBY-UHFFFAOYSA-N
XLogP2.65
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid (CID 119207885) is 3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid is O=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)c1cc2c([nH]c1=O)CCCC2.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid?
The InChIKey is WHVIQGZEAHEMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c21-15-6-5-12(9-16(15)22)11-24(8-7-18(25)26)20(28)14-10-13-3-1-2-4-17(13)23-19(14)27/h5-6,9-10H,1-4,7-8,11H2,(H,23,27)(H,25,26).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid has a molecular weight of 390.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119207885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).