1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one

C13H14F2N2O — CID 79296592

IUPAC1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one
SMILESO=C1Nc2ccc(F)c(F)c2N2CCCCCC12
InChIInChI=1S/C13H14F2N2O/c14-8-5-6-9-12(11(8)15)17-7-3-1-2-4-10(17)13(18)16-9/h5-6,10H,1-4,7H2,(H,16,18)
InChIKeyGQJFIHHGFBLYOI-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.67
Rot. Bonds

About 1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one

1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one (PubChem CID 79296592) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one.

Molecular Properties

Compound Name1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one
PubChem CID79296592
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one
SMILESO=C1Nc2ccc(F)c(F)c2N2CCCCCC12
InChIInChI=1S/C13H14F2N2O/c14-8-5-6-9-12(11(8)15)17-7-3-1-2-4-10(17)13(18)16-9/h5-6,10H,1-4,7H2,(H,16,18)
InChIKeyGQJFIHHGFBLYOI-UHFFFAOYSA-N
XLogP2.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one?
The IUPAC name of 1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one (CID 79296592) is 1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one.
What is the SMILES notation for 1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one?
The canonical SMILES for 1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one is O=C1Nc2ccc(F)c(F)c2N2CCCCCC12.
What is the InChIKey of 1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one?
The InChIKey is GQJFIHHGFBLYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c14-8-5-6-9-12(11(8)15)17-7-3-1-2-4-10(17)13(18)16-9/h5-6,10H,1-4,7H2,(H,16,18).
What are the key properties of 1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one?
1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one has a molecular weight of 252.26 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoxalin-6-one is sourced from PubChem (CID 79296592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).