(3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C22H19BrN4O3 — CID 118555656

IUPAC(3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(Cc2cc4cc(Br)ccc4o2)C3=O)cn1
InChIInChI=1S/C22H19BrN4O3/c1-13-9-25(12-24-13)18-4-5-19-22(29)26(14(2)10-27(19)21(18)28)11-17-8-15-7-16(23)3-6-20(15)30-17/h3-9,12,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyUIJMUESYGNIVRF-CQSZACIVSA-N
MW467.32 g/mol
LogP3.90
Rot. Bonds3

About (3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

(3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118555656) has the molecular formula C22H19BrN4O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is (3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name(3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID118555656
Molecular FormulaC22H19BrN4O3
Molecular Weight467.32 g/mol
Exact Mass466.06
IUPAC Name(3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(Cc2cc4cc(Br)ccc4o2)C3=O)cn1
InChIInChI=1S/C22H19BrN4O3/c1-13-9-25(12-24-13)18-4-5-19-22(29)26(14(2)10-27(19)21(18)28)11-17-8-15-7-16(23)3-6-20(15)30-17/h3-9,12,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyUIJMUESYGNIVRF-CQSZACIVSA-N
XLogP3.90
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of (3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118555656) is (3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for (3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for (3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(Cc2cc4cc(Br)ccc4o2)C3=O)cn1.
What is the InChIKey of (3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is UIJMUESYGNIVRF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19BrN4O3/c1-13-9-25(12-24-13)18-4-5-19-22(29)26(14(2)10-27(19)21(18)28)11-17-8-15-7-16(23)3-6-20(15)30-17/h3-9,12,14H,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
(3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 467.32 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(5-bromo-1-benzofuran-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118555656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).