3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one

C16H13BrN2O — CID 79272071

IUPAC3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one
SMILESO=C1Nc2ccc(Br)cc2N2CCc3ccccc3C12
InChIInChI=1S/C16H13BrN2O/c17-11-5-6-13-14(9-11)19-8-7-10-3-1-2-4-12(10)15(19)16(20)18-13/h1-6,9,15H,7-8H2,(H,18,20)
InChIKeyJZUAINBQXVTSQP-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.51
Rot. Bonds

About 3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one

3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one (PubChem CID 79272071) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one.

Molecular Properties

Compound Name3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one
PubChem CID79272071
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one
SMILESO=C1Nc2ccc(Br)cc2N2CCc3ccccc3C12
InChIInChI=1S/C16H13BrN2O/c17-11-5-6-13-14(9-11)19-8-7-10-3-1-2-4-12(10)15(19)16(20)18-13/h1-6,9,15H,7-8H2,(H,18,20)
InChIKeyJZUAINBQXVTSQP-UHFFFAOYSA-N
XLogP3.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one?
The IUPAC name of 3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one (CID 79272071) is 3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one.
What is the SMILES notation for 3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one?
The canonical SMILES for 3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one is O=C1Nc2ccc(Br)cc2N2CCc3ccccc3C12.
What is the InChIKey of 3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one?
The InChIKey is JZUAINBQXVTSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c17-11-5-6-13-14(9-11)19-8-7-10-3-1-2-4-12(10)15(19)16(20)18-13/h1-6,9,15H,7-8H2,(H,18,20).
What are the key properties of 3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one?
3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one has a molecular weight of 329.20 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one is sourced from PubChem (CID 79272071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).