7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one

C13H24N2O — CID 22972714

IUPAC7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one
SMILESCC(C)(C)C1CCCC2CNCCN2C1=O
InChIInChI=1S/C13H24N2O/c1-13(2,3)11-6-4-5-10-9-14-7-8-15(10)12(11)16/h10-11,14H,4-9H2,1-3H3
InChIKeyNLBICYSWKHZOTB-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.63
Rot. Bonds

About 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one

7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one (PubChem CID 22972714) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one.

Molecular Properties

Compound Name7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one
PubChem CID22972714
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one
SMILESCC(C)(C)C1CCCC2CNCCN2C1=O
InChIInChI=1S/C13H24N2O/c1-13(2,3)11-6-4-5-10-9-14-7-8-15(10)12(11)16/h10-11,14H,4-9H2,1-3H3
InChIKeyNLBICYSWKHZOTB-UHFFFAOYSA-N
XLogP1.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one?
The IUPAC name of 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one (CID 22972714) is 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one.
What is the SMILES notation for 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one?
The canonical SMILES for 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one is CC(C)(C)C1CCCC2CNCCN2C1=O.
What is the InChIKey of 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one?
The InChIKey is NLBICYSWKHZOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-13(2,3)11-6-4-5-10-9-14-7-8-15(10)12(11)16/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one?
7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one has a molecular weight of 224.35 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-6-one is sourced from PubChem (CID 22972714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).