1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one

C13H24N2O — CID 20705146

IUPAC1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one
SMILESCC1C(=O)N2C(C)CCCCC2C(C)N1C
InChIInChI=1S/C13H24N2O/c1-9-7-5-6-8-12-10(2)14(4)11(3)13(16)15(9)12/h9-12H,5-8H2,1-4H3
InChIKeyYEGOGVJKMSZWIQ-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.87
Rot. Bonds

About 1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one

1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one (PubChem CID 20705146) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one.

Molecular Properties

Compound Name1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one
PubChem CID20705146
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one
SMILESCC1C(=O)N2C(C)CCCCC2C(C)N1C
InChIInChI=1S/C13H24N2O/c1-9-7-5-6-8-12-10(2)14(4)11(3)13(16)15(9)12/h9-12H,5-8H2,1-4H3
InChIKeyYEGOGVJKMSZWIQ-UHFFFAOYSA-N
XLogP1.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one?
The IUPAC name of 1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one (CID 20705146) is 1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one.
What is the SMILES notation for 1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one?
The canonical SMILES for 1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one is CC1C(=O)N2C(C)CCCCC2C(C)N1C.
What is the InChIKey of 1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one?
The InChIKey is YEGOGVJKMSZWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-9-7-5-6-8-12-10(2)14(4)11(3)13(16)15(9)12/h9-12H,5-8H2,1-4H3.
What are the key properties of 1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one?
1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one has a molecular weight of 224.35 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetramethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one is sourced from PubChem (CID 20705146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).