(3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C20H16F2N2O2 — CID 72712146

IUPAC(3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H16F2N2O2/c21-14-7-13(8-15(22)9-14)19(25)10-17-20(26)24-6-5-12-3-1-2-4-16(12)18(24)11-23-17/h1-4,7-10,18,23H,5-6,11H2/b17-10-
InChIKeyZVJVTDITKXFSQW-YVLHZVERSA-N
MW354.36 g/mol
LogP2.76
Rot. Bonds2

About (3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

(3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 72712146) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is (3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name(3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID72712146
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H16F2N2O2/c21-14-7-13(8-15(22)9-14)19(25)10-17-20(26)24-6-5-12-3-1-2-4-16(12)18(24)11-23-17/h1-4,7-10,18,23H,5-6,11H2/b17-10-
InChIKeyZVJVTDITKXFSQW-YVLHZVERSA-N
XLogP2.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of (3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 72712146) is (3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for (3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for (3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1cc(F)cc(F)c1.
What is the InChIKey of (3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is ZVJVTDITKXFSQW-YVLHZVERSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c21-14-7-13(8-15(22)9-14)19(25)10-17-20(26)24-6-5-12-3-1-2-4-16(12)18(24)11-23-17/h1-4,7-10,18,23H,5-6,11H2/b17-10-.
What are the key properties of (3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
(3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 354.36 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(3,5-difluorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 72712146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).