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

C13H22N2O — CID 22972713

IUPAC7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one
SMILESCC(C)(C)C1CC=CC2CNCCN2C1=O
InChIInChI=1S/C13H22N2O/c1-13(2,3)11-6-4-5-10-9-14-7-8-15(10)12(11)16/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyBJXDHKFQOHOSIM-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.41
Rot. Bonds

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

7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one (PubChem CID 22972713) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one.

Molecular Properties

Compound Name7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one
PubChem CID22972713
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one
SMILESCC(C)(C)C1CC=CC2CNCCN2C1=O
InChIInChI=1S/C13H22N2O/c1-13(2,3)11-6-4-5-10-9-14-7-8-15(10)12(11)16/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyBJXDHKFQOHOSIM-UHFFFAOYSA-N
XLogP1.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one?
The IUPAC name of 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one (CID 22972713) is 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one.
What is the SMILES notation for 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one?
The canonical SMILES for 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one is CC(C)(C)C1CC=CC2CNCCN2C1=O.
What is the InChIKey of 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one?
The InChIKey is BJXDHKFQOHOSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-13(2,3)11-6-4-5-10-9-14-7-8-15(10)12(11)16/h4-5,10-11,14H,6-9H2,1-3H3.
What are the key properties of 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one?
7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one has a molecular weight of 222.33 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrazino[1,2-a]azepin-6-one is sourced from PubChem (CID 22972713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).