1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid

C14H16FNO4 — CID 107013626

IUPAC1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1ccc(F)cc1O
InChIInChI=1S/C14H16FNO4/c15-9-5-6-10(12(17)8-9)13(18)16-7-3-1-2-4-11(16)14(19)20/h5-6,8,11,17H,1-4,7H2,(H,19,20)
InChIKeyGFDLEWKXYAHQGS-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.00
Rot. Bonds2

About 1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid

1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid (PubChem CID 107013626) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid
PubChem CID107013626
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1ccc(F)cc1O
InChIInChI=1S/C14H16FNO4/c15-9-5-6-10(12(17)8-9)13(18)16-7-3-1-2-4-11(16)14(19)20/h5-6,8,11,17H,1-4,7H2,(H,19,20)
InChIKeyGFDLEWKXYAHQGS-UHFFFAOYSA-N
XLogP2.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155
1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid
CID 64559146
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
1-(4-fluoro-2-hydroxybenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 107016253
[2-(aminomethyl)piperidin-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107015808
1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107014985
1-(4-fluoro-2-hydroxybenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069257
1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid
CID 107731361
(2R)-1-(4-amino-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 103871055
(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 107015758
azepan-1-yl-(4-fluoro-2-hydroxyphenyl)methanone
CID 113304514
(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)piperidin-1-yl]methanone
CID 107015756

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid (CID 107013626) is 1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)c1ccc(F)cc1O.
What is the InChIKey of 1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid?
The InChIKey is GFDLEWKXYAHQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-9-5-6-10(12(17)8-9)13(18)16-7-3-1-2-4-11(16)14(19)20/h5-6,8,11,17H,1-4,7H2,(H,19,20).
What are the key properties of 1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid?
1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 107013626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).