2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C14H14BrFN2O2 — CID 79929244

IUPAC2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCCN2C(=O)CN1c1ccc(Br)cc1F
InChIInChI=1S/C14H14BrFN2O2/c15-9-4-5-11(10(16)7-9)18-8-13(19)17-6-2-1-3-12(17)14(18)20/h4-5,7,12H,1-3,6,8H2
InChIKeyJQMRYZIZNTUBAB-UHFFFAOYSA-N
MW341.18 g/mol
LogP2.32
Rot. Bonds1

About 2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 79929244) has the molecular formula C14H14BrFN2O2 and a molecular weight of 341.18 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID79929244
Molecular FormulaC14H14BrFN2O2
Molecular Weight341.18 g/mol
Exact Mass340.02
IUPAC Name2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCCN2C(=O)CN1c1ccc(Br)cc1F
InChIInChI=1S/C14H14BrFN2O2/c15-9-4-5-11(10(16)7-9)18-8-13(19)17-6-2-1-3-12(17)14(18)20/h4-5,7,12H,1-3,6,8H2
InChIKeyJQMRYZIZNTUBAB-UHFFFAOYSA-N
XLogP2.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 79929244) is 2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is O=C1C2CCCCN2C(=O)CN1c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is JQMRYZIZNTUBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2/c15-9-4-5-11(10(16)7-9)18-8-13(19)17-6-2-1-3-12(17)14(18)20/h4-5,7,12H,1-3,6,8H2.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 341.18 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79929244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).