3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid

C15H19FN2O3 — CID 81499089

IUPAC3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid
SMILESCC1CCCCCN1C(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C15H19FN2O3/c1-10-6-3-2-4-9-18(10)15(21)17-13-11(14(19)20)7-5-8-12(13)16/h5,7-8,10H,2-4,6,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyFGFUFAANKHVNNE-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.32
Rot. Bonds2

About 3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid

3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid (PubChem CID 81499089) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid
PubChem CID81499089
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid
SMILESCC1CCCCCN1C(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C15H19FN2O3/c1-10-6-3-2-4-9-18(10)15(21)17-13-11(14(19)20)7-5-8-12(13)16/h5,7-8,10H,2-4,6,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyFGFUFAANKHVNNE-UHFFFAOYSA-N
XLogP3.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 81498187
3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid
CID 81497850
2-(azocane-1-carbonylamino)-3-fluorobenzoic acid
CID 81498589
(2R)-N-(2-fluorophenyl)-2-methylpiperidine-1-carboxamide
CID 40611905
[2-(ethylamino)-3-fluorophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62648743
5-fluoro-2-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 61186602
N-(2,6-difluorophenyl)-2-ethylpiperidine-1-carboxamide
CID 108990928
2-[(2-cycloheptylacetyl)amino]-3-fluorobenzoic acid
CID 114457210
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid
CID 81497654
2-methyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 23823514
3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
CID 81498841
3,5-dichloro-4-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 82812003

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid (CID 81499089) is 3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid is CC1CCCCCN1C(=O)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid?
The InChIKey is FGFUFAANKHVNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-10-6-3-2-4-9-18(10)15(21)17-13-11(14(19)20)7-5-8-12(13)16/h5,7-8,10H,2-4,6,9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid?
3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid has a molecular weight of 294.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 81499089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).