1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid

C15H19FN2O3 — CID 64563162

IUPAC1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid
SMILESO=C(CN1CCCCCC1C(=O)O)Nc1ccccc1F
InChIInChI=1S/C15H19FN2O3/c16-11-6-3-4-7-12(11)17-14(19)10-18-9-5-1-2-8-13(18)15(20)21/h3-4,6-7,13H,1-2,5,8-10H2,(H,17,19)(H,20,21)
InChIKeyZEHKMHYTVRXOQL-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.09
Rot. Bonds4

About 1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid

1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid (PubChem CID 64563162) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid
PubChem CID64563162
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid
SMILESO=C(CN1CCCCCC1C(=O)O)Nc1ccccc1F
InChIInChI=1S/C15H19FN2O3/c16-11-6-3-4-7-12(11)17-14(19)10-18-9-5-1-2-8-13(18)15(20)21/h3-4,6-7,13H,1-2,5,8-10H2,(H,17,19)(H,20,21)
InChIKeyZEHKMHYTVRXOQL-UHFFFAOYSA-N
XLogP2.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910659
1-[2-(2-iodoanilino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564340
N-(2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583353
1-(2-anilino-2-oxoethyl)piperidine-2-carboxylic acid
CID 43441072
N-(2-fluorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684580
4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82909111
1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441356
1-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441726
(2S)-1-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910424
1-[2-(2,3-dimethylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441823
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441373
N-(2-fluorophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 81490988

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid (CID 64563162) is 1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid is O=C(CN1CCCCCC1C(=O)O)Nc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid?
The InChIKey is ZEHKMHYTVRXOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c16-11-6-3-4-7-12(11)17-14(19)10-18-9-5-1-2-8-13(18)15(20)21/h3-4,6-7,13H,1-2,5,8-10H2,(H,17,19)(H,20,21).
What are the key properties of 1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid?
1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoroanilino)-2-oxoethyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).