[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

C24H23FN2O3 — CID 7780547

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C24H23FN2O3/c25-18-11-9-17(10-12-18)22-15-20(19-7-3-4-8-21(19)26-22)24(29)30-16-23(28)27-13-5-1-2-6-14-27/h3-4,7-12,15H,1-2,5-6,13-14,16H2
InChIKeyNAGQHLAGILJODL-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.60
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (PubChem CID 7780547) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
PubChem CID7780547
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C24H23FN2O3/c25-18-11-9-17(10-12-18)22-15-20(19-7-3-4-8-21(19)26-22)24(29)30-16-23(28)27-13-5-1-2-6-14-27/h3-4,7-12,15H,1-2,5-6,13-14,16H2
InChIKeyNAGQHLAGILJODL-UHFFFAOYSA-N
XLogP4.60
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2479385
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780546
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780545
(2-morpholin-4-yl-2-oxoethyl) 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3501639
2-(4-fluorophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 24612009
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 23936357
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-yl)quinoline-4-carboxylate
CID 2089799
naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3964201
(2-oxo-2-piperidin-1-ylethyl) 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681866
ethyl (3R)-1-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperidine-3-carboxylate
CID 7745228
(2-fluorophenyl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 23940568

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (CID 7780547) is [2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is O=C(OCC(=O)N1CCCCCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The InChIKey is NAGQHLAGILJODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/c25-18-11-9-17(10-12-18)22-15-20(19-7-3-4-8-21(19)26-22)24(29)30-16-23(28)27-13-5-1-2-6-14-27/h3-4,7-12,15H,1-2,5-6,13-14,16H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 7780547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).