2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C21H21FN2O4 — CID 46103758

IUPAC2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1cc(OC)cc(C(=O)N2CC(=O)N3CCc4c(F)cccc4C3C2)c1
InChIInChI=1S/C21H21FN2O4/c1-27-14-8-13(9-15(10-14)28-2)21(26)23-11-19-17-4-3-5-18(22)16(17)6-7-24(19)20(25)12-23/h3-5,8-10,19H,6-7,11-12H2,1-2H3
InChIKeyBEYBCJOPGCUMHS-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.42
Rot. Bonds3

About 2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 46103758) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID46103758
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1cc(OC)cc(C(=O)N2CC(=O)N3CCc4c(F)cccc4C3C2)c1
InChIInChI=1S/C21H21FN2O4/c1-27-14-8-13(9-15(10-14)28-2)21(26)23-11-19-17-4-3-5-18(22)16(17)6-7-24(19)20(25)12-23/h3-5,8-10,19H,6-7,11-12H2,1-2H3
InChIKeyBEYBCJOPGCUMHS-UHFFFAOYSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

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Related Compounds

10-chloro-2-(3-methoxybenzoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110294818
methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate
CID 92760872
2-(cyclohexanecarbonyl)-8-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 72793689
(11bS)-9,10-dimethoxy-2-(pyridine-4-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 95802899
9-bromo-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylic acid
CID 141471371
(3,5-dimethoxyphenyl)-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]methanone
CID 5068001
2-(4-methylbenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547382
2-benzoyl-10-iodo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 134419783
(7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 92761612
2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110424284
phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate
CID 13368687
2-(4-aminobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547384

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 46103758) is 2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is COc1cc(OC)cc(C(=O)N2CC(=O)N3CCc4c(F)cccc4C3C2)c1.
What is the InChIKey of 2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is BEYBCJOPGCUMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-27-14-8-13(9-15(10-14)28-2)21(26)23-11-19-17-4-3-5-18(22)16(17)6-7-24(19)20(25)12-23/h3-5,8-10,19H,6-7,11-12H2,1-2H3.
What are the key properties of 2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 384.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxybenzoyl)-8-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 46103758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).