1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid

C15H18FNO4 — CID 65433605

IUPAC1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid
SMILESCOc1cccc(F)c1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H18FNO4/c1-21-12-8-5-6-10(16)13(12)14(18)17-9-4-2-3-7-11(17)15(19)20/h5-6,8,11H,2-4,7,9H2,1H3,(H,19,20)
InChIKeyXPYOTYBTTGOCEG-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.30
Rot. Bonds3

About 1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid

1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid (PubChem CID 65433605) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid
PubChem CID65433605
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid
SMILESCOc1cccc(F)c1C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H18FNO4/c1-21-12-8-5-6-10(16)13(12)14(18)17-9-4-2-3-7-11(17)15(19)20/h5-6,8,11H,2-4,7,9H2,1H3,(H,19,20)
InChIKeyXPYOTYBTTGOCEG-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluoro-6-methoxybenzoyl)piperidine-2-carboxylic acid
CID 65432630
(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587
1-(2-hydroxy-3-methoxybenzoyl)piperidine-2-carboxylic acid
CID 24689574
1-(2-fluoro-6-methoxybenzoyl)piperidine-3-carboxylic acid
CID 65432629
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 104939537
1-(2-fluoro-6-methoxybenzoyl)piperidine-4-carboxylic acid
CID 65432243
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid
CID 81453685
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
1-[2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 70741060
(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79035338

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid (CID 65433605) is 1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid is COc1cccc(F)c1C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid?
The InChIKey is XPYOTYBTTGOCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-21-12-8-5-6-10(16)13(12)14(18)17-9-4-2-3-7-11(17)15(19)20/h5-6,8,11H,2-4,7,9H2,1H3,(H,19,20).
What are the key properties of 1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid?
1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 65433605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).