9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid

C13H12BrFN2O3 — CID 141471371

IUPAC9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CC(=O)N2CCc3c(ccc(Br)c3F)C2C1
InChIInChI=1S/C13H12BrFN2O3/c14-9-2-1-7-8(12(9)15)3-4-17-10(7)5-16(13(19)20)6-11(17)18/h1-2,10H,3-6H2,(H,19,20)
InChIKeySJYBKGQZMRIJOA-UHFFFAOYSA-N
MW343.15 g/mol
LogP2.01
Rot. Bonds

About 9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid

9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid (PubChem CID 141471371) has the molecular formula C13H12BrFN2O3 and a molecular weight of 343.15 g/mol. Its IUPAC name is 9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid
PubChem CID141471371
Molecular FormulaC13H12BrFN2O3
Molecular Weight343.15 g/mol
Exact Mass342.00
IUPAC Name9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CC(=O)N2CCc3c(ccc(Br)c3F)C2C1
InChIInChI=1S/C13H12BrFN2O3/c14-9-2-1-7-8(12(9)15)3-4-17-10(7)5-16(13(19)20)6-11(17)18/h1-2,10H,3-6H2,(H,19,20)
InChIKeySJYBKGQZMRIJOA-UHFFFAOYSA-N
XLogP2.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid?
The IUPAC name of 9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid (CID 141471371) is 9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid.
What is the SMILES notation for 9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid?
The canonical SMILES for 9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid is O=C(O)N1CC(=O)N2CCc3c(ccc(Br)c3F)C2C1.
What is the InChIKey of 9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid?
The InChIKey is SJYBKGQZMRIJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O3/c14-9-2-1-7-8(12(9)15)3-4-17-10(7)5-16(13(19)20)6-11(17)18/h1-2,10H,3-6H2,(H,19,20).
What are the key properties of 9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid?
9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid has a molecular weight of 343.15 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid is sourced from PubChem (CID 141471371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).