2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C15H17ClN2O2 — CID 78427992

IUPAC2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(CCCl)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C15H17ClN2O2/c16-7-5-14(19)17-9-13-12-4-2-1-3-11(12)6-8-18(13)15(20)10-17/h1-4,13H,5-10H2
InChIKeyARKOESYGIRPIGF-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.58
Rot. Bonds2

About 2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 78427992) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID78427992
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(CCCl)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C15H17ClN2O2/c16-7-5-14(19)17-9-13-12-4-2-1-3-11(12)6-8-18(13)15(20)10-17/h1-4,13H,5-10H2
InChIKeyARKOESYGIRPIGF-UHFFFAOYSA-N
XLogP1.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 78427992) is 2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C(CCCl)N1CC(=O)N2CCc3ccccc3C2C1.
What is the InChIKey of 2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is ARKOESYGIRPIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-7-5-14(19)17-9-13-12-4-2-1-3-11(12)6-8-18(13)15(20)10-17/h1-4,13H,5-10H2.
What are the key properties of 2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 292.77 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 78427992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).