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

C23H25FN2O2 — CID 110424939

IUPAC2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCC1(C)CN2C(=O)CN(C(=O)CCc3ccc(F)cc3)CC2c2ccccc21
InChIInChI=1S/C23H25FN2O2/c1-23(2)15-26-20(18-5-3-4-6-19(18)23)13-25(14-22(26)28)21(27)12-9-16-7-10-17(24)11-8-16/h3-8,10-11,20H,9,12-15H2,1-2H3
InChIKeyPBEIMHZFAIGBOE-UHFFFAOYSA-N
MW380.46 g/mol
LogP3.46
Rot. Bonds3

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

2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110424939) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID110424939
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCC1(C)CN2C(=O)CN(C(=O)CCc3ccc(F)cc3)CC2c2ccccc21
InChIInChI=1S/C23H25FN2O2/c1-23(2)15-26-20(18-5-3-4-6-19(18)23)13-25(14-22(26)28)21(27)12-9-16-7-10-17(24)11-8-16/h3-8,10-11,20H,9,12-15H2,1-2H3
InChIKeyPBEIMHZFAIGBOE-UHFFFAOYSA-N
XLogP3.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one with MolForge

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Related Compounds

2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110603969
2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110424272
2-(2-ethylbutanoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110424265
7,7-dimethyl-2-(4-methylbenzoyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110424271
7,7-dimethyl-2-(pyridine-4-carbonyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110603987
2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110618251
2-[2-(dimethylamino)-2-phenylacetyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110612333
7,7-dimethyl-2-(3-methylbenzoyl)-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110424270
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 110421982
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 110612380
7,7-dimethyl-2-(2-methylphenyl)sulfonyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110424374

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (CID 110424939) is 2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is CC1(C)CN2C(=O)CN(C(=O)CCc3ccc(F)cc3)CC2c2ccccc21.
What is the InChIKey of 2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is PBEIMHZFAIGBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-23(2)15-26-20(18-5-3-4-6-19(18)23)13-25(14-22(26)28)21(27)12-9-16-7-10-17(24)11-8-16/h3-8,10-11,20H,9,12-15H2,1-2H3.
What are the key properties of 2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 380.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110424939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).