1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid

C14H15ClFNO3 — CID 81453685

IUPAC1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C14H15ClFNO3/c15-12-9(5-4-6-10(12)16)13(18)17-8-3-1-2-7-11(17)14(19)20/h4-6,11H,1-3,7-8H2,(H,19,20)
InChIKeyRWYWXCMYYYXKED-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.95
Rot. Bonds2

About 1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid

1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid (PubChem CID 81453685) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid
PubChem CID81453685
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C14H15ClFNO3/c15-12-9(5-4-6-10(12)16)13(18)17-8-3-1-2-7-11(17)14(19)20/h4-6,11H,1-3,7-8H2,(H,19,20)
InChIKeyRWYWXCMYYYXKED-UHFFFAOYSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
1-(2-chloro-3-fluorobenzoyl)piperazine-2-carboxylic acid
CID 81461597
1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 107948932
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 97169127
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155
1-(2-chloro-3-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168942
1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid
CID 65433605
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
1-(2-fluoro-6-methoxybenzoyl)piperidine-2-carboxylic acid
CID 65432630

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid (CID 81453685) is 1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid?
The InChIKey is RWYWXCMYYYXKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c15-12-9(5-4-6-10(12)16)13(18)17-8-3-1-2-7-11(17)14(19)20/h4-6,11H,1-3,7-8H2,(H,19,20).
What are the key properties of 1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid?
1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid has a molecular weight of 299.73 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 81453685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).