2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C14H13BrF2N2O2 — CID 102855271

IUPAC2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCCN2C(=O)CN1c1cc(Br)c(F)cc1F
InChIInChI=1S/C14H13BrF2N2O2/c15-8-5-12(10(17)6-9(8)16)19-7-13(20)18-4-2-1-3-11(18)14(19)21/h5-6,11H,1-4,7H2
InChIKeyYNIBEUPBHMBWAR-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.45
Rot. Bonds1

About 2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 102855271) has the molecular formula C14H13BrF2N2O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID102855271
Molecular FormulaC14H13BrF2N2O2
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCCN2C(=O)CN1c1cc(Br)c(F)cc1F
InChIInChI=1S/C14H13BrF2N2O2/c15-8-5-12(10(17)6-9(8)16)19-7-13(20)18-4-2-1-3-11(18)14(19)21/h5-6,11H,1-4,7H2
InChIKeyYNIBEUPBHMBWAR-UHFFFAOYSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 102855271) is 2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is O=C1C2CCCCN2C(=O)CN1c1cc(Br)c(F)cc1F.
What is the InChIKey of 2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is YNIBEUPBHMBWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O2/c15-8-5-12(10(17)6-9(8)16)19-7-13(20)18-4-2-1-3-11(18)14(19)21/h5-6,11H,1-4,7H2.
What are the key properties of 2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 359.17 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 102855271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).