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

C17H20N2O2 — CID 652691

IUPAC3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one
SMILESCc1cccc2c(=O)c(C(=O)N3CCCCCC3)c[nH]c12
InChIInChI=1S/C17H20N2O2/c1-12-7-6-8-13-15(12)18-11-14(16(13)20)17(21)19-9-4-2-3-5-10-19/h6-8,11H,2-5,9-10H2,1H3,(H,18,20)
InChIKeyZPMDIKYEPHEDMB-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.85
Rot. Bonds1

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

3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one (PubChem CID 652691) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one
PubChem CID652691
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one
SMILESCc1cccc2c(=O)c(C(=O)N3CCCCCC3)c[nH]c12
InChIInChI=1S/C17H20N2O2/c1-12-7-6-8-13-15(12)18-11-14(16(13)20)17(21)19-9-4-2-3-5-10-19/h6-8,11H,2-5,9-10H2,1H3,(H,18,20)
InChIKeyZPMDIKYEPHEDMB-UHFFFAOYSA-N
XLogP2.85
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.85
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-methyl-1H-quinolin-4-one?
The IUPAC name of 3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one (CID 652691) is 3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one.
What is the SMILES notation for 3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one?
The canonical SMILES for 3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one is Cc1cccc2c(=O)c(C(=O)N3CCCCCC3)c[nH]c12.
What is the InChIKey of 3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one?
The InChIKey is ZPMDIKYEPHEDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-7-6-8-13-15(12)18-11-14(16(13)20)17(21)19-9-4-2-3-5-10-19/h6-8,11H,2-5,9-10H2,1H3,(H,18,20).
What are the key properties of 3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one?
3-(azepane-1-carbonyl)-8-methyl-1H-quinolin-4-one has a molecular weight of 284.36 g/mol, XLogP of 2.85, 1 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-methyl-1H-quinolin-4-one is sourced from PubChem (CID 652691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).