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

C24H37FN2O — CID 46212018

IUPAC2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCCCCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1
InChIInChI=1S/C24H37FN2O/c1-2-3-4-5-6-7-8-9-10-11-15-26-18-23-22-17-21(25)13-12-20(22)14-16-27(23)24(28)19-26/h12-13,17,23H,2-11,14-16,18-19H2,1H3
InChIKeyUCVVPKOKRIYLBX-UHFFFAOYSA-N
MW388.57 g/mol
LogP5.49
Rot. Bonds11

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

2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 46212018) has the molecular formula C24H37FN2O and a molecular weight of 388.57 g/mol. Its IUPAC name is 2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID46212018
Molecular FormulaC24H37FN2O
Molecular Weight388.57 g/mol
Exact Mass388.29
IUPAC Name2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCCCCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1
InChIInChI=1S/C24H37FN2O/c1-2-3-4-5-6-7-8-9-10-11-15-26-18-23-22-17-21(25)13-12-20(22)14-16-27(23)24(28)19-26/h12-13,17,23H,2-11,14-16,18-19H2,1H3
InChIKeyUCVVPKOKRIYLBX-UHFFFAOYSA-N
XLogP5.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 55.49
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 2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 46212018) is 2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is CCCCCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3C2C1.
What is the InChIKey of 2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is UCVVPKOKRIYLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FN2O/c1-2-3-4-5-6-7-8-9-10-11-15-26-18-23-22-17-21(25)13-12-20(22)14-16-27(23)24(28)19-26/h12-13,17,23H,2-11,14-16,18-19H2,1H3.
What are the key properties of 2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 388.57 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 46212018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).