2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C18H21F2N3O2 — CID 46885790

IUPAC2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(N1CCC(F)(F)CC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C18H21F2N3O2/c19-18(20)6-9-21(10-7-18)17(25)22-11-15-14-4-2-1-3-13(14)5-8-23(15)16(24)12-22/h1-4,15H,5-12H2
InChIKeyMGRDTAKKEOLNQM-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.28
Rot. Bonds

About 2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 46885790) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID46885790
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(N1CCC(F)(F)CC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C18H21F2N3O2/c19-18(20)6-9-21(10-7-18)17(25)22-11-15-14-4-2-1-3-13(14)5-8-23(15)16(24)12-22/h1-4,15H,5-12H2
InChIKeyMGRDTAKKEOLNQM-UHFFFAOYSA-N
XLogP2.28
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

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Related Compounds

(11bS)-2-(4,4-difluorocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 118081896
2-(3-chloropropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 78427992
phenyl 4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxylate
CID 13368687
(11bR)-2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 89398666
2-(2-cyclopentylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110355022
2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46916809
(11bR)-2-(4-hydroxycyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51419535
(11bS)-2-(3,3-diphenylpropanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711390
2-(3-phenylbutanoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110633044
(11bS)-2-(4,4-dideuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 66549522
(12bS)-2-(cyclohexanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 73415932
4-(4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)-1,2,5-oxadiazole-3-carbonitrile
CID 118710027

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 46885790) is 2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C(N1CCC(F)(F)CC1)N1CC(=O)N2CCc3ccccc3C2C1.
What is the InChIKey of 2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is MGRDTAKKEOLNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c19-18(20)6-9-21(10-7-18)17(25)22-11-15-14-4-2-1-3-13(14)5-8-23(15)16(24)12-22/h1-4,15H,5-12H2.
What are the key properties of 2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 349.38 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidine-1-carbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 46885790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).