3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione

C10H16N2O2 — CID 18338606

IUPAC3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione
SMILESCC1CN2C(=O)CCCCC2C(=O)N1
InChIInChI=1S/C10H16N2O2/c1-7-6-12-8(10(14)11-7)4-2-3-5-9(12)13/h7-8H,2-6H2,1H3,(H,11,14)
InChIKeyMLWDGWKYMURTBS-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.28
Rot. Bonds

About 3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione

3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione (PubChem CID 18338606) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione.

Molecular Properties

Compound Name3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione
PubChem CID18338606
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione
SMILESCC1CN2C(=O)CCCCC2C(=O)N1
InChIInChI=1S/C10H16N2O2/c1-7-6-12-8(10(14)11-7)4-2-3-5-9(12)13/h7-8H,2-6H2,1H3,(H,11,14)
InChIKeyMLWDGWKYMURTBS-UHFFFAOYSA-N
XLogP0.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
The IUPAC name of 3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione (CID 18338606) is 3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione.
What is the SMILES notation for 3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
The canonical SMILES for 3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione is CC1CN2C(=O)CCCCC2C(=O)N1.
What is the InChIKey of 3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
The InChIKey is MLWDGWKYMURTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-7-6-12-8(10(14)11-7)4-2-3-5-9(12)13/h7-8H,2-6H2,1H3,(H,11,14).
What are the key properties of 3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione has a molecular weight of 196.25 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione is sourced from PubChem (CID 18338606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).