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

C12H20N2O2 — CID 18338609

IUPAC4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione
SMILESCC(C)C1CNC(=O)C2CCCCC(=O)N21
InChIInChI=1S/C12H20N2O2/c1-8(2)10-7-13-12(16)9-5-3-4-6-11(15)14(9)10/h8-10H,3-7H2,1-2H3,(H,13,16)
InChIKeyAYQZNCWRASHWIL-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.91
Rot. Bonds1

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

4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione (PubChem CID 18338609) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione.

Molecular Properties

Compound Name4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione
PubChem CID18338609
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione
SMILESCC(C)C1CNC(=O)C2CCCCC(=O)N21
InChIInChI=1S/C12H20N2O2/c1-8(2)10-7-13-12(16)9-5-3-4-6-11(15)14(9)10/h8-10H,3-7H2,1-2H3,(H,13,16)
InChIKeyAYQZNCWRASHWIL-UHFFFAOYSA-N
XLogP0.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
The IUPAC name of 4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione (CID 18338609) is 4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione.
What is the SMILES notation for 4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
The canonical SMILES for 4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione is CC(C)C1CNC(=O)C2CCCCC(=O)N21.
What is the InChIKey of 4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
The InChIKey is AYQZNCWRASHWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(2)10-7-13-12(16)9-5-3-4-6-11(15)14(9)10/h8-10H,3-7H2,1-2H3,(H,13,16).
What are the key properties of 4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione?
4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione has a molecular weight of 224.30 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepine-1,6-dione is sourced from PubChem (CID 18338609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).