2-[[(1aS,6bS)-4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-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

C23H19F4N5O4 — CID 122439885

IUPAC2-[[(1aS,6bS)-4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-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
SMILESCc1ncn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@]2(C)Oc2cc(F)c(OC(F)(F)F)cc24)C3=O)n1
InChIInChI=1S/C23H19F4N5O4/c1-12-28-11-32(29-12)16-4-3-15-19(33)30(5-6-31(15)20(16)34)10-22-9-21(22,2)35-17-8-14(24)18(7-13(17)22)36-23(25,26)27/h3-4,7-8,11H,5-6,9-10H2,1-2H3/t21-,22+/m0/s1
InChIKeyGLFOIHQUJFFPJL-FCHUYYIVSA-N
MW505.43 g/mol
LogP2.72
Rot. Bonds4

About 2-[[(1aS,6bS)-4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-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-5-(trifluoromethoxy)-1H-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 122439885) has the molecular formula C23H19F4N5O4 and a molecular weight of 505.43 g/mol. Its IUPAC name is 2-[[(1aS,6bS)-4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-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 Name2-[[(1aS,6bS)-4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-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 CID122439885
Molecular FormulaC23H19F4N5O4
Molecular Weight505.43 g/mol
Exact Mass505.14
IUPAC Name2-[[(1aS,6bS)-4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-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
SMILESCc1ncn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@]2(C)Oc2cc(F)c(OC(F)(F)F)cc24)C3=O)n1
InChIInChI=1S/C23H19F4N5O4/c1-12-28-11-32(29-12)16-4-3-15-19(33)30(5-6-31(15)20(16)34)10-22-9-21(22,2)35-17-8-14(24)18(7-13(17)22)36-23(25,26)27/h3-4,7-8,11H,5-6,9-10H2,1-2H3/t21-,22+/m0/s1
InChIKeyGLFOIHQUJFFPJL-FCHUYYIVSA-N
XLogP2.72
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[(1aS,6bS)-4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1aS,6bS)-4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-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-5-(trifluoromethoxy)-1H-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 122439885) is 2-[[(1aS,6bS)-4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-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-5-(trifluoromethoxy)-1H-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-5-(trifluoromethoxy)-1H-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[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-5-(trifluoromethoxy)-1H-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 GLFOIHQUJFFPJL-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H19F4N5O4/c1-12-28-11-32(29-12)16-4-3-15-19(33)30(5-6-31(15)20(16)34)10-22-9-21(22,2)35-17-8-14(24)18(7-13(17)22)36-23(25,26)27/h3-4,7-8,11H,5-6,9-10H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of 2-[[(1aS,6bS)-4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-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-5-(trifluoromethoxy)-1H-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 505.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1aS,6bS)-4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-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 122439885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).