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

C23H17F4N5O5 — CID 155068348

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

2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 155068348) has the molecular formula C23H17F4N5O5 and a molecular weight of 519.41 g/mol. Its IUPAC name is 2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

• Compound Name: 2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
• PubChem CID: 155068348
• Molecular Formula: C23H17F4N5O5
• Molecular Weight: 519.41 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
• SMILES: Cc1ncn(-c2ccc3n(c2=O)CCN(C[C@]24C(=O)[C@@]2(C)Oc2cc(F)c(OC(F)(F)F)cc24)C3=O)n1
• InChI: InChI=1S/C23H17F4N5O5/c1-11-28-10-32(29-11)15-4-3-14-18(33)30(5-6-31(14)19(15)34)9-22-12-7-17(37-23(25,26)27)13(24)8-16(12)36-21(22,2)20(22)35/h3-4,7-8,10H,5-6,9H2,1-2H3/t21-,22+/m1/s1
• InChIKey: PUKYJWXRLKMMRL-YADHBBJMSA-N
• XLogP: 1.90
• TPSA: 108.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The IUPAC name of 2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 155068348) is 2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

What is the SMILES notation for 2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The canonical SMILES for 2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1ncn(-c2ccc3n(c2=O)CCN(C[C@]24C(=O)[C@@]2(C)Oc2cc(F)c(OC(F)(F)F)cc24)C3=O)n1.

What is the InChIKey of 2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The InChIKey is PUKYJWXRLKMMRL-YADHBBJMSA-N. The full InChI is InChI=1S/C23H17F4N5O5/c1-11-28-10-32(29-11)15-4-3-14-18(33)30(5-6-31(14)19(15)34)9-22-12-7-17(37-23(25,26)27)13(24)8-16(12)36-21(22,2)20(22)35/h3-4,7-8,10H,5-6,9H2,1-2H3/t21-,22+/m1/s1.

What are the key properties of 2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 519.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1aS,6bS)-4-fluoro-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(3-methyl-1,2,4-triazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 155068348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).