1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

C23H16F3N3O4 — CID 59352119

IUPAC1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2nccnc2C(F)(F)F)c2ccccc2C12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C23H16F3N3O4/c24-23(25,26)20-15(27-5-6-28-20)11-29-16-4-2-1-3-13(16)22(21(29)30)12-33-17-10-19-18(9-14(17)22)31-7-8-32-19/h1-6,9-10H,7-8,11-12H2
InChIKeyRJIJMNHTBSTQKM-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.49
Rot. Bonds2

About 1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (PubChem CID 59352119) has the molecular formula C23H16F3N3O4 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
PubChem CID59352119
Molecular FormulaC23H16F3N3O4
Molecular Weight455.39 g/mol
Exact Mass455.11
IUPAC Name1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2nccnc2C(F)(F)F)c2ccccc2C12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C23H16F3N3O4/c24-23(25,26)20-15(27-5-6-28-20)11-29-16-4-2-1-3-13(16)22(21(29)30)12-33-17-10-19-18(9-14(17)22)31-7-8-32-19/h1-6,9-10H,7-8,11-12H2
InChIKeyRJIJMNHTBSTQKM-UHFFFAOYSA-N
XLogP3.49
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The IUPAC name of 1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (CID 59352119) is 1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The canonical SMILES for 1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is O=C1N(Cc2nccnc2C(F)(F)F)c2ccccc2C12COc1cc3c(cc12)OCCO3.
What is the InChIKey of 1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The InChIKey is RJIJMNHTBSTQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O4/c24-23(25,26)20-15(27-5-6-28-20)11-29-16-4-2-1-3-13(16)22(21(29)30)12-33-17-10-19-18(9-14(17)22)31-7-8-32-19/h1-6,9-10H,7-8,11-12H2.
What are the key properties of 1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one has a molecular weight of 455.39 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is sourced from PubChem (CID 59352119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).