1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid

C14H15BrFNO3 — CID 64559146

IUPAC1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C14H15BrFNO3/c15-11-6-5-9(16)8-10(11)13(18)17-7-3-1-2-4-12(17)14(19)20/h5-6,8,12H,1-4,7H2,(H,19,20)
InChIKeyXGZGLFBVNRTNRD-UHFFFAOYSA-N
MW344.18 g/mol
LogP3.06
Rot. Bonds2

About 1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid

1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid (PubChem CID 64559146) has the molecular formula C14H15BrFNO3 and a molecular weight of 344.18 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid
PubChem CID64559146
Molecular FormulaC14H15BrFNO3
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Name1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C14H15BrFNO3/c15-11-6-5-9(16)8-10(11)13(18)17-7-3-1-2-4-12(17)14(19)20/h5-6,8,12H,1-4,7H2,(H,19,20)
InChIKeyXGZGLFBVNRTNRD-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-fluorobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041668
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 107013626
(2-bromo-5-fluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421295
(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 113281253
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
(2R,3R)-1-(2-bromo-5-fluorobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115089
1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 107948932
2-[(2R)-1-(2-bromo-5-fluorobenzoyl)piperidin-2-yl]acetamide
CID 95309748
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
(2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 120537338
(2R)-1-(4-amino-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 103871055

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid (CID 64559146) is 1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid?
The InChIKey is XGZGLFBVNRTNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO3/c15-11-6-5-9(16)8-10(11)13(18)17-7-3-1-2-4-12(17)14(19)20/h5-6,8,12H,1-4,7H2,(H,19,20).
What are the key properties of 1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid?
1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid has a molecular weight of 344.18 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64559146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).