4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one

C13H20N4O — CID 20589966

IUPAC4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2cnccn2)CCCC1C
InChIInChI=1S/C13H20N4O/c1-10-4-3-7-17(13(18)12(10)14-2)9-11-8-15-5-6-16-11/h5-6,8,10,12,14H,3-4,7,9H2,1-2H3
InChIKeyASOJJUWQUZBHLB-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.82
Rot. Bonds3

About 4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one

4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one (PubChem CID 20589966) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one
PubChem CID20589966
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2cnccn2)CCCC1C
InChIInChI=1S/C13H20N4O/c1-10-4-3-7-17(13(18)12(10)14-2)9-11-8-15-5-6-16-11/h5-6,8,10,12,14H,3-4,7,9H2,1-2H3
InChIKeyASOJJUWQUZBHLB-UHFFFAOYSA-N
XLogP0.82
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one (CID 20589966) is 4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one is CNC1C(=O)N(Cc2cnccn2)CCCC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one?
The InChIKey is ASOJJUWQUZBHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10-4-3-7-17(13(18)12(10)14-2)9-11-8-15-5-6-16-11/h5-6,8,10,12,14H,3-4,7,9H2,1-2H3.
What are the key properties of 4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one?
4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one has a molecular weight of 248.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).