2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one

C21H21FN2O2 — CID 110424272

IUPAC2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCC1(C)CN2C(=O)CN(C(=O)c3ccccc3F)CC2c2ccccc21
InChIInChI=1S/C21H21FN2O2/c1-21(2)13-24-18(14-7-3-5-9-16(14)21)11-23(12-19(24)25)20(26)15-8-4-6-10-17(15)22/h3-10,18H,11-13H2,1-2H3
InChIKeyKLGCVYPNLMVCII-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.14
Rot. Bonds1

About 2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one

2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110424272) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID110424272
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCC1(C)CN2C(=O)CN(C(=O)c3ccccc3F)CC2c2ccccc21
InChIInChI=1S/C21H21FN2O2/c1-21(2)13-24-18(14-7-3-5-9-16(14)21)11-23(12-19(24)25)20(26)15-8-4-6-10-17(15)22/h3-10,18H,11-13H2,1-2H3
InChIKeyKLGCVYPNLMVCII-UHFFFAOYSA-N
XLogP3.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (CID 110424272) is 2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is CC1(C)CN2C(=O)CN(C(=O)c3ccccc3F)CC2c2ccccc21.
What is the InChIKey of 2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is KLGCVYPNLMVCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-21(2)13-24-18(14-7-3-5-9-16(14)21)11-23(12-19(24)25)20(26)15-8-4-6-10-17(15)22/h3-10,18H,11-13H2,1-2H3.
What are the key properties of 2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 352.41 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110424272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).