3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one

C19H26N2O2 — CID 807776

IUPAC3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one
SMILESCCOc1ccc2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1
InChIInChI=1S/C19H26N2O2/c1-3-23-15-8-9-18-16(12-15)19(22)17(14(2)20-18)13-21-10-6-4-5-7-11-21/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,20,22)
InChIKeyQLNLBAZPWDVCGH-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.61
Rot. Bonds4

About 3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one

3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one (PubChem CID 807776) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one
PubChem CID807776
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one
SMILESCCOc1ccc2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1
InChIInChI=1S/C19H26N2O2/c1-3-23-15-8-9-18-16(12-15)19(22)17(14(2)20-18)13-21-10-6-4-5-7-11-21/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,20,22)
InChIKeyQLNLBAZPWDVCGH-UHFFFAOYSA-N
XLogP3.61
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one?
The IUPAC name of 3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one (CID 807776) is 3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one is CCOc1ccc2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one?
The InChIKey is QLNLBAZPWDVCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-3-23-15-8-9-18-16(12-15)19(22)17(14(2)20-18)13-21-10-6-4-5-7-11-21/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,20,22).
What are the key properties of 3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one?
3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one has a molecular weight of 314.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-6-ethoxy-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 807776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).