2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

C17H21F2N3O2 — CID 50966768

IUPAC2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCN1CCN2CCN(C(=O)CCc3ccc(F)cc3F)CC2C1=O
InChIInChI=1S/C17H21F2N3O2/c1-20-6-7-21-8-9-22(11-15(21)17(20)24)16(23)5-3-12-2-4-13(18)10-14(12)19/h2,4,10,15H,3,5-9,11H2,1H3
InChIKeyXJHCDZWCJMJCSA-UHFFFAOYSA-N
MW337.37 g/mol
LogP0.88
Rot. Bonds3

About 2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (PubChem CID 50966768) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
PubChem CID50966768
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCN1CCN2CCN(C(=O)CCc3ccc(F)cc3F)CC2C1=O
InChIInChI=1S/C17H21F2N3O2/c1-20-6-7-21-8-9-22(11-15(21)17(20)24)16(23)5-3-12-2-4-13(18)10-14(12)19/h2,4,10,15H,3,5-9,11H2,1H3
InChIKeyXJHCDZWCJMJCSA-UHFFFAOYSA-N
XLogP0.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(R)-3-Amino-1-((R)-2-benzyl-4-methyl-piperazin-1-yl)-4-(2-fluoro-phenyl)-butan-1-one
CID 10304081
2-{(R)-4-[(R)-3-Amino-4-(2-fluoro-phenyl)-butyryl]-3-benzyl-piperazin-1-yl}-acetamide
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(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-((diethylamino)methyl)piperazin-2-one
CID 25056001
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-((ethyl(methyl)amino)methyl)piperazin-2-one
CID 25056003
1-[2-(3-Fluorophenyl)ethyl]-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
CID 24793260
N,N-Diethyl-2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-acetamide
CID 44404545
(R)-N-((S)-1-(4-(tert-butylcarbamoyl)-4-tert-pentylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl)-4-methylpiperazine-2-carboxamide
CID 44441686
(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-1-benzylpiperazin-2-one
CID 54580577
(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-1-methylpiperazin-2-one
CID 54587461
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CID 5160281

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of 2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (CID 50966768) is 2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is CN1CCN2CCN(C(=O)CCc3ccc(F)cc3F)CC2C1=O.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The InChIKey is XJHCDZWCJMJCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-20-6-7-21-8-9-22(11-15(21)17(20)24)16(23)5-3-12-2-4-13(18)10-14(12)19/h2,4,10,15H,3,5-9,11H2,1H3.
What are the key properties of 2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one has a molecular weight of 337.37 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)propanoyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 50966768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).