3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one

C18H22N2O2 — CID 647559

IUPAC3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one
SMILESCCc1cccc2c(=O)c(C(=O)N3CCCCCC3)c[nH]c12
InChIInChI=1S/C18H22N2O2/c1-2-13-8-7-9-14-16(13)19-12-15(17(14)21)18(22)20-10-5-3-4-6-11-20/h7-9,12H,2-6,10-11H2,1H3,(H,19,21)
InChIKeyAEHSOWPYNHBSFZ-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.11
Rot. Bonds2

About 3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one

3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one (PubChem CID 647559) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one
PubChem CID647559
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one
SMILESCCc1cccc2c(=O)c(C(=O)N3CCCCCC3)c[nH]c12
InChIInChI=1S/C18H22N2O2/c1-2-13-8-7-9-14-16(13)19-12-15(17(14)21)18(22)20-10-5-3-4-6-11-20/h7-9,12H,2-6,10-11H2,1H3,(H,19,21)
InChIKeyAEHSOWPYNHBSFZ-UHFFFAOYSA-N
XLogP3.11
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one?
The IUPAC name of 3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one (CID 647559) is 3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one.
What is the SMILES notation for 3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one?
The canonical SMILES for 3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one is CCc1cccc2c(=O)c(C(=O)N3CCCCCC3)c[nH]c12.
What is the InChIKey of 3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one?
The InChIKey is AEHSOWPYNHBSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-13-8-7-9-14-16(13)19-12-15(17(14)21)18(22)20-10-5-3-4-6-11-20/h7-9,12H,2-6,10-11H2,1H3,(H,19,21).
What are the key properties of 3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one?
3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one has a molecular weight of 298.39 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-8-ethyl-1H-quinolin-4-one is sourced from PubChem (CID 647559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).