3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid

C15H21FN2O2 — CID 83129632

IUPAC3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid
SMILESCC(CC(=O)O)(c1ccc(F)cn1)N1CCCCCC1
InChIInChI=1S/C15H21FN2O2/c1-15(10-14(19)20,13-7-6-12(16)11-17-13)18-8-4-2-3-5-9-18/h6-7,11H,2-5,8-10H2,1H3,(H,19,20)
InChIKeyCYSJXUWIDZTHPZ-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.79
Rot. Bonds4

About 3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid

3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid (PubChem CID 83129632) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid
PubChem CID83129632
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid
SMILESCC(CC(=O)O)(c1ccc(F)cn1)N1CCCCCC1
InChIInChI=1S/C15H21FN2O2/c1-15(10-14(19)20,13-7-6-12(16)11-17-13)18-8-4-2-3-5-9-18/h6-7,11H,2-5,8-10H2,1H3,(H,19,20)
InChIKeyCYSJXUWIDZTHPZ-UHFFFAOYSA-N
XLogP2.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid (CID 83129632) is 3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid is CC(CC(=O)O)(c1ccc(F)cn1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid?
The InChIKey is CYSJXUWIDZTHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(10-14(19)20,13-7-6-12(16)11-17-13)18-8-4-2-3-5-9-18/h6-7,11H,2-5,8-10H2,1H3,(H,19,20).
What are the key properties of 3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid?
3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-(5-fluoro-2-pyridinyl)butanoic acid is sourced from PubChem (CID 83129632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).