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

C20H29FN2O — CID 46212856

IUPAC10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1
InChIInChI=1S/C20H29FN2O/c1-2-3-4-5-6-7-11-22-14-19-18-13-17(21)9-8-16(18)10-12-23(19)20(24)15-22/h8-9,13,19H,2-7,10-12,14-15H2,1H3
InChIKeyOCDHATCHIKEGHO-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.93
Rot. Bonds7

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

10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 46212856) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is 10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID46212856
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Name10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1
InChIInChI=1S/C20H29FN2O/c1-2-3-4-5-6-7-11-22-14-19-18-13-17(21)9-8-16(18)10-12-23(19)20(24)15-22/h8-9,13,19H,2-7,10-12,14-15H2,1H3
InChIKeyOCDHATCHIKEGHO-UHFFFAOYSA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.93
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-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 46212856) is 10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is CCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1.
What is the InChIKey of 10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is OCDHATCHIKEGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-2-3-4-5-6-7-11-22-14-19-18-13-17(21)9-8-16(18)10-12-23(19)20(24)15-22/h8-9,13,19H,2-7,10-12,14-15H2,1H3.
What are the key properties of 10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 332.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 46212856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).