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

C21H31FN2O — CID 46212016

IUPAC10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1
InChIInChI=1S/C21H31FN2O/c1-2-3-4-5-6-7-8-12-23-15-20-19-14-18(22)10-9-17(19)11-13-24(20)21(25)16-23/h9-10,14,20H,2-8,11-13,15-16H2,1H3
InChIKeyNLLLHRRTUBOEIQ-UHFFFAOYSA-N
MW346.49 g/mol
LogP4.32
Rot. Bonds8

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

10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 46212016) has the molecular formula C21H31FN2O and a molecular weight of 346.49 g/mol. Its IUPAC name is 10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID46212016
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1
InChIInChI=1S/C21H31FN2O/c1-2-3-4-5-6-7-8-12-23-15-20-19-14-18(22)10-9-17(19)11-13-24(20)21(25)16-23/h9-10,14,20H,2-8,11-13,15-16H2,1H3
InChIKeyNLLLHRRTUBOEIQ-UHFFFAOYSA-N
XLogP4.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 46212016) is 10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is CCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1.
What is the InChIKey of 10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is NLLLHRRTUBOEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O/c1-2-3-4-5-6-7-8-12-23-15-20-19-14-18(22)10-9-17(19)11-13-24(20)21(25)16-23/h9-10,14,20H,2-8,11-13,15-16H2,1H3.
What are the key properties of 10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 346.49 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 46212016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).