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

C17H22N2O2 — CID 54676438

IUPAC3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN3CCCCCC3)c(O)c2c1
InChIInChI=1S/C17H22N2O2/c1-12-6-7-15-13(10-12)16(20)14(17(21)18-15)11-19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9,11H2,1H3,(H2,18,20,21)
InChIKeyLSHPXOMTGCCTBX-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.92
Rot. Bonds2

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

3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one (PubChem CID 54676438) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one
PubChem CID54676438
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN3CCCCCC3)c(O)c2c1
InChIInChI=1S/C17H22N2O2/c1-12-6-7-15-13(10-12)16(20)14(17(21)18-15)11-19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9,11H2,1H3,(H2,18,20,21)
InChIKeyLSHPXOMTGCCTBX-UHFFFAOYSA-N
XLogP2.92
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one (CID 54676438) is 3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN3CCCCCC3)c(O)c2c1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one?
The InChIKey is LSHPXOMTGCCTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-6-7-15-13(10-12)16(20)14(17(21)18-15)11-19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9,11H2,1H3,(H2,18,20,21).
What are the key properties of 3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one?
3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one has a molecular weight of 286.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 54676438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).