5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline

C13H18N2 — CID 10488339

IUPAC5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline
SMILESc1ccc2c(c1)NCC1CCCCCN21
InChIInChI=1S/C13H18N2/c1-2-6-11-10-14-12-7-3-4-8-13(12)15(11)9-5-1/h3-4,7-8,11,14H,1-2,5-6,9-10H2
InChIKeyDXVOPCXXRNAZOS-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.86
Rot. Bonds

About 5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline

5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline (PubChem CID 10488339) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline.

Molecular Properties

Compound Name5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline
PubChem CID10488339
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline
SMILESc1ccc2c(c1)NCC1CCCCCN21
InChIInChI=1S/C13H18N2/c1-2-6-11-10-14-12-7-3-4-8-13(12)15(11)9-5-1/h3-4,7-8,11,14H,1-2,5-6,9-10H2
InChIKeyDXVOPCXXRNAZOS-UHFFFAOYSA-N
XLogP2.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline?
The IUPAC name of 5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline (CID 10488339) is 5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline.
What is the SMILES notation for 5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline?
The canonical SMILES for 5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline is c1ccc2c(c1)NCC1CCCCCN21.
What is the InChIKey of 5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline?
The InChIKey is DXVOPCXXRNAZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-6-11-10-14-12-7-3-4-8-13(12)15(11)9-5-1/h3-4,7-8,11,14H,1-2,5-6,9-10H2.
What are the key properties of 5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline?
5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline has a molecular weight of 202.30 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline is sourced from PubChem (CID 10488339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).