2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C22H18ClFN4O3 — CID 118555647

IUPAC2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN(C(C)c2coc4cc(F)c(Cl)cc24)C3=O)cn1
InChIInChI=1S/C22H18ClFN4O3/c1-12-9-26(11-25-12)18-3-4-19-22(30)27(5-6-28(19)21(18)29)13(2)15-10-31-20-8-17(24)16(23)7-14(15)20/h3-4,7-11,13H,5-6H2,1-2H3
InChIKeyNIVYGLUYIKZPRR-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.10
Rot. Bonds3

About 2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118555647) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is 2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID118555647
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN(C(C)c2coc4cc(F)c(Cl)cc24)C3=O)cn1
InChIInChI=1S/C22H18ClFN4O3/c1-12-9-26(11-25-12)18-3-4-19-22(30)27(5-6-28(19)21(18)29)13(2)15-10-31-20-8-17(24)16(23)7-14(15)20/h3-4,7-11,13H,5-6H2,1-2H3
InChIKeyNIVYGLUYIKZPRR-UHFFFAOYSA-N
XLogP4.10
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118555647) is 2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CCN(C(C)c2coc4cc(F)c(Cl)cc24)C3=O)cn1.
What is the InChIKey of 2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is NIVYGLUYIKZPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-12-9-26(11-25-12)18-3-4-19-22(30)27(5-6-28(19)21(18)29)13(2)15-10-31-20-8-17(24)16(23)7-14(15)20/h3-4,7-11,13H,5-6H2,1-2H3.
What are the key properties of 2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 440.86 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-6-fluoro-1-benzofuran-3-yl)ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118555647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).