4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid

C13H17FN2O2 — CID 119994278

IUPAC4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid
SMILESCN1CCN(CCCC(=O)O)c2ccc(F)cc21
InChIInChI=1S/C13H17FN2O2/c1-15-7-8-16(6-2-3-13(17)18)11-5-4-10(14)9-12(11)15/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyBOVCOXXQHNYPGF-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.95
Rot. Bonds4

About 4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid

4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid (PubChem CID 119994278) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid
PubChem CID119994278
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid
SMILESCN1CCN(CCCC(=O)O)c2ccc(F)cc21
InChIInChI=1S/C13H17FN2O2/c1-15-7-8-16(6-2-3-13(17)18)11-5-4-10(14)9-12(11)15/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyBOVCOXXQHNYPGF-UHFFFAOYSA-N
XLogP1.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
CID 119899739
2-amino-1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 119899727
7-amino-1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)heptan-1-one;dihydrochloride
CID 119899696
6-(6-fluoro-2,3-dihydroindol-1-yl)hexan-3-one
CID 106801628
3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
CID 84630016
1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(1-hydroxycyclohexyl)ethanone
CID 111540753
6-fluoro-4-methyl-1-(piperidin-4-ylmethyl)-2,3-dihydroquinoxaline;dihydrochloride
CID 119932660
4-(6-fluoro-2,3-dihydroindol-1-yl)butanehydrazide
CID 103503791
1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-4-pyridin-2-ylbutan-1-one
CID 71993544
6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydroquinoxaline
CID 166553115
3-(2-aminophenyl)-1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
CID 120613481
4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 53212276

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid?
The IUPAC name of 4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid (CID 119994278) is 4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid.
What is the SMILES notation for 4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid?
The canonical SMILES for 4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid is CN1CCN(CCCC(=O)O)c2ccc(F)cc21.
What is the InChIKey of 4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid?
The InChIKey is BOVCOXXQHNYPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-15-7-8-16(6-2-3-13(17)18)11-5-4-10(14)9-12(11)15/h4-5,9H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid?
4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid has a molecular weight of 252.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid is sourced from PubChem (CID 119994278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).