5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine

C16H21BrN2O — CID 154453903

IUPAC5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine
SMILESCCC1=NC(Br)=C(CC)N(C2CCCc3occc32)C1
InChIInChI=1S/C16H21BrN2O/c1-3-11-10-19(13(4-2)16(17)18-11)14-6-5-7-15-12(14)8-9-20-15/h8-9,14H,3-7,10H2,1-2H3
InChIKeyFFCIJMAGDNBWFY-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.80
Rot. Bonds3

About 5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine

5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine (PubChem CID 154453903) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine.

Molecular Properties

Compound Name5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine
PubChem CID154453903
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine
SMILESCCC1=NC(Br)=C(CC)N(C2CCCc3occc32)C1
InChIInChI=1S/C16H21BrN2O/c1-3-11-10-19(13(4-2)16(17)18-11)14-6-5-7-15-12(14)8-9-20-15/h8-9,14H,3-7,10H2,1-2H3
InChIKeyFFCIJMAGDNBWFY-UHFFFAOYSA-N
XLogP4.80
TPSA28.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine?
The IUPAC name of 5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine (CID 154453903) is 5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine.
What is the SMILES notation for 5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine?
The canonical SMILES for 5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine is CCC1=NC(Br)=C(CC)N(C2CCCc3occc32)C1.
What is the InChIKey of 5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine?
The InChIKey is FFCIJMAGDNBWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-3-11-10-19(13(4-2)16(17)18-11)14-6-5-7-15-12(14)8-9-20-15/h8-9,14H,3-7,10H2,1-2H3.
What are the key properties of 5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine?
5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine has a molecular weight of 337.26 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,6-diethyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2H-pyrazine is sourced from PubChem (CID 154453903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).