2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C24H21F3N4O4 — CID 122439898

IUPAC2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@]2(C)Oc2cc(F)c(OC(F)F)cc24)C3=O)cn1
InChIInChI=1S/C24H21F3N4O4/c1-13-9-30(12-28-13)16-3-4-17-20(32)29(5-6-31(17)21(16)33)11-24-10-23(24,2)35-18-8-15(25)19(7-14(18)24)34-22(26)27/h3-4,7-9,12,22H,5-6,10-11H2,1-2H3/t23-,24+/m0/s1
InChIKeyZPDIUAGXNIJOPF-BJKOFHAPSA-N
MW486.45 g/mol
LogP3.03
Rot. Bonds5

About 2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 122439898) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID122439898
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@]2(C)Oc2cc(F)c(OC(F)F)cc24)C3=O)cn1
InChIInChI=1S/C24H21F3N4O4/c1-13-9-30(12-28-13)16-3-4-17-20(32)29(5-6-31(17)21(16)33)11-24-10-23(24,2)35-18-8-15(25)19(7-14(18)24)34-22(26)27/h3-4,7-9,12,22H,5-6,10-11H2,1-2H3/t23-,24+/m0/s1
InChIKeyZPDIUAGXNIJOPF-BJKOFHAPSA-N
XLogP3.03
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 122439898) is 2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@]2(C)Oc2cc(F)c(OC(F)F)cc24)C3=O)cn1.
What is the InChIKey of 2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is ZPDIUAGXNIJOPF-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c1-13-9-30(12-28-13)16-3-4-17-20(32)29(5-6-31(17)21(16)33)11-24-10-23(24,2)35-18-8-15(25)19(7-14(18)24)34-22(26)27/h3-4,7-9,12,22H,5-6,10-11H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of 2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 486.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1aS,6bS)-5-(difluoromethoxy)-4-fluoro-1a-methyl-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 122439898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).