12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione

C17H14BrNO2 — CID 11024370

IUPAC12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione
SMILESO=C1CCCc2c1c(=O)c(Br)c1n2CCc2ccccc2-1
InChIInChI=1S/C17H14BrNO2/c18-15-16-11-5-2-1-4-10(11)8-9-19(16)12-6-3-7-13(20)14(12)17(15)21/h1-2,4-5H,3,6-9H2
InChIKeyLIGDZPWHMGSXDO-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.35
Rot. Bonds

About 12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione

12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione (PubChem CID 11024370) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione.

Molecular Properties

Compound Name12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione
PubChem CID11024370
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione
SMILESO=C1CCCc2c1c(=O)c(Br)c1n2CCc2ccccc2-1
InChIInChI=1S/C17H14BrNO2/c18-15-16-11-5-2-1-4-10(11)8-9-19(16)12-6-3-7-13(20)14(12)17(15)21/h1-2,4-5H,3,6-9H2
InChIKeyLIGDZPWHMGSXDO-UHFFFAOYSA-N
XLogP3.35
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione?
The IUPAC name of 12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione (CID 11024370) is 12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione.
What is the SMILES notation for 12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione?
The canonical SMILES for 12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione is O=C1CCCc2c1c(=O)c(Br)c1n2CCc2ccccc2-1.
What is the InChIKey of 12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione?
The InChIKey is LIGDZPWHMGSXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-15-16-11-5-2-1-4-10(11)8-9-19(16)12-6-3-7-13(20)14(12)17(15)21/h1-2,4-5H,3,6-9H2.
What are the key properties of 12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione?
12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione has a molecular weight of 344.21 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3,4,6,7-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione is sourced from PubChem (CID 11024370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).