1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one

C17H19FN2O2 — CID 100743617

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one
SMILESO=C(Cn1ccc(=O)c2cc(F)ccc21)N1CCCCCC1
InChIInChI=1S/C17H19FN2O2/c18-13-5-6-15-14(11-13)16(21)7-10-20(15)12-17(22)19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9,12H2
InChIKeyJPUHQHPQWAGNOF-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.54
Rot. Bonds2

About 1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one

1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one (PubChem CID 100743617) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one
PubChem CID100743617
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one
SMILESO=C(Cn1ccc(=O)c2cc(F)ccc21)N1CCCCCC1
InChIInChI=1S/C17H19FN2O2/c18-13-5-6-15-14(11-13)16(21)7-10-20(15)12-17(22)19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9,12H2
InChIKeyJPUHQHPQWAGNOF-UHFFFAOYSA-N
XLogP2.54
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)quinolin-4-one
CID 100742023
6-chloro-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]quinolin-4-one
CID 100735726
6-chloro-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]quinolin-4-one
CID 100735436
1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]quinolin-4-one
CID 91767931
ethyl 1-[2-(6-methyl-4-oxoquinolin-1-yl)acetyl]piperidine-4-carboxylate
CID 100742059
5,7-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)quinolin-4-one
CID 100744816
2-(6-fluoro-4-oxoquinolin-1-yl)-N-naphthalen-1-ylacetamide
CID 100743004
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
CID 100737310
2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)pyridine-4-carboxylic acid
CID 82902984
1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
CID 100737324
2-(6-fluoro-4-oxoquinolin-1-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 100742748
1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone
CID 116622080

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one (CID 100743617) is 1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one is O=C(Cn1ccc(=O)c2cc(F)ccc21)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one?
The InChIKey is JPUHQHPQWAGNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2/c18-13-5-6-15-14(11-13)16(21)7-10-20(15)12-17(22)19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9,12H2.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one?
1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one has a molecular weight of 302.35 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one is sourced from PubChem (CID 100743617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).