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

C15H16BrFN2O2 — CID 79916440

IUPAC2-(4-bromo-2-fluorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCC1C(=O)N2CCCCC2C(=O)N1c1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2O2/c1-9-14(20)18-7-3-2-4-13(18)15(21)19(9)12-6-5-10(16)8-11(12)17/h5-6,8-9,13H,2-4,7H2,1H3
InChIKeyUJHOVSHNOHJIFV-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.70
Rot. Bonds1

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

2-(4-bromo-2-fluorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 79916440) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID79916440
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name2-(4-bromo-2-fluorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCC1C(=O)N2CCCCC2C(=O)N1c1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2O2/c1-9-14(20)18-7-3-2-4-13(18)15(21)19(9)12-6-5-10(16)8-11(12)17/h5-6,8-9,13H,2-4,7H2,1H3
InChIKeyUJHOVSHNOHJIFV-UHFFFAOYSA-N
XLogP2.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.70
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-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 79916440) is 2-(4-bromo-2-fluorophenyl)-3-methyl-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-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is CC1C(=O)N2CCCCC2C(=O)N1c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is UJHOVSHNOHJIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-9-14(20)18-7-3-2-4-13(18)15(21)19(9)12-6-5-10(16)8-11(12)17/h5-6,8-9,13H,2-4,7H2,1H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
2-(4-bromo-2-fluorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 355.21 g/mol, XLogP of 2.70, 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-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79916440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).