2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C16H21FN2O — CID 46212014

IUPAC2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1
InChIInChI=1S/C16H21FN2O/c1-2-3-7-18-10-15-14-9-13(17)5-4-12(14)6-8-19(15)16(20)11-18/h4-5,9,15H,2-3,6-8,10-11H2,1H3
InChIKeyGVOAUDVOHJXUJO-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.37
Rot. Bonds3

About 2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 46212014) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID46212014
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1
InChIInChI=1S/C16H21FN2O/c1-2-3-7-18-10-15-14-9-13(17)5-4-12(14)6-8-19(15)16(20)11-18/h4-5,9,15H,2-3,6-8,10-11H2,1H3
InChIKeyGVOAUDVOHJXUJO-UHFFFAOYSA-N
XLogP2.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 46212014) is 2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is CCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1.
What is the InChIKey of 2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is GVOAUDVOHJXUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-2-3-7-18-10-15-14-9-13(17)5-4-12(14)6-8-19(15)16(20)11-18/h4-5,9,15H,2-3,6-8,10-11H2,1H3.
What are the key properties of 2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 276.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 46212014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).