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

C23H19F3N4O3 — CID 118555677

IUPAC(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(Cc2coc4cc(C(F)(F)F)ccc24)C3=O)cn1
InChIInChI=1S/C23H19F3N4O3/c1-13-8-28(12-27-13)18-5-6-19-22(32)29(14(2)9-30(19)21(18)31)10-15-11-33-20-7-16(23(24,25)26)3-4-17(15)20/h3-8,11-12,14H,9-10H2,1-2H3/t14-/m1/s1
InChIKeyCNDPUJZZUSIENW-CQSZACIVSA-N
MW456.42 g/mol
LogP4.15
Rot. Bonds3

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

(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118555677) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID118555677
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(Cc2coc4cc(C(F)(F)F)ccc24)C3=O)cn1
InChIInChI=1S/C23H19F3N4O3/c1-13-8-28(12-27-13)18-5-6-19-22(32)29(14(2)9-30(19)21(18)31)10-15-11-33-20-7-16(23(24,25)26)3-4-17(15)20/h3-8,11-12,14H,9-10H2,1-2H3/t14-/m1/s1
InChIKeyCNDPUJZZUSIENW-CQSZACIVSA-N
XLogP4.15
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione with MolForge

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Related Compounds

(3R)-2-[1-[6-fluoro-5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 155513622
2-[2-Ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 71726798
1-[2-[6-(Methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 91800733
1-(4-Fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide
CID 71726426
2-[2-Ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 71726682
6-(1-Benzofuran-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
CID 137651353
[3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 118740862
[4-(furan-2-yl)phenyl]-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 177370993
7-amino-N-methyl-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide
CID 172101324
3-[2-(Furan-3-YL)-3H-imidazo[4,5-B]pyridin-3-YL]-1-(3-methoxy-4-methylbenzoyl)pyrrolidine
CID 87050846
2-(6-ethyl-1-benzofuran-3-yl)-N-[(6S)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]acetamide
CID 97846623
5-(7-fluoro-1-benzofuran-3-yl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
CID 24758448

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118555677) is (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(Cc2coc4cc(C(F)(F)F)ccc24)C3=O)cn1.
What is the InChIKey of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is CNDPUJZZUSIENW-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-13-8-28(12-27-13)18-5-6-19-22(32)29(14(2)9-30(19)21(18)31)10-15-11-33-20-7-16(23(24,25)26)3-4-17(15)20/h3-8,11-12,14H,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 456.42 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-1-benzofuran-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118555677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).