2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid

C13H14F2N2O3 — CID 82157563

IUPAC2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid
SMILESCCC1Nc2cc(F)c(F)cc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C13H14F2N2O3/c1-3-9-12(18)17(6(2)13(19)20)11-5-8(15)7(14)4-10(11)16-9/h4-6,9,16H,3H2,1-2H3,(H,19,20)
InChIKeyMSCBSBXCCATFJQ-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.98
Rot. Bonds3

About 2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid

2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid (PubChem CID 82157563) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid
PubChem CID82157563
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid
SMILESCCC1Nc2cc(F)c(F)cc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C13H14F2N2O3/c1-3-9-12(18)17(6(2)13(19)20)11-5-8(15)7(14)4-10(11)16-9/h4-6,9,16H,3H2,1-2H3,(H,19,20)
InChIKeyMSCBSBXCCATFJQ-UHFFFAOYSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)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

1-(2,3-dihydroxypropyl)-3-ethyl-6,7-difluoro-3,4-dihydroquinoxalin-2-one
CID 82157579
2-(6,7-dimethyl-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)propanoic acid
CID 82157200
3-ethyl-6,7-dimethyl-1-(2-methylpropyl)-3,4-dihydroquinoxalin-2-one
CID 82157237
3-ethyl-6,7-difluoro-3,4-dihydro-1H-quinoxalin-2-one
CID 82156858
2-(2-ethyl-3-oxo-1,2,6,7,8,9-hexahydrobenzo[g]quinoxalin-4-yl)-2-methylpropanoic acid
CID 110832289
2-(2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)propanoic acid
CID 82157156
6,7-difluoro-3-methyl-1-nonyl-3,4-dihydroquinoxalin-2-one
CID 82157533
2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid
CID 82157911
6,7-difluoro-1-(3-hydroxypropyl)-3-methyl-3,4-dihydroquinoxalin-2-one
CID 82157531
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338568
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 79180820
3-ethyl-1-hexyl-6,7-dimethyl-3,4-dihydroquinoxalin-2-one
CID 82157230

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid?
The IUPAC name of 2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid (CID 82157563) is 2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid.
What is the SMILES notation for 2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid?
The canonical SMILES for 2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid is CCC1Nc2cc(F)c(F)cc2N(C(C)C(=O)O)C1=O.
What is the InChIKey of 2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid?
The InChIKey is MSCBSBXCCATFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-3-9-12(18)17(6(2)13(19)20)11-5-8(15)7(14)4-10(11)16-9/h4-6,9,16H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid?
2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid has a molecular weight of 284.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-6,7-difluoro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid is sourced from PubChem (CID 82157563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).