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

C24H17F3N2O4 — CID 59352103

IUPAC1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one
SMILESO=C1N(Cc2ncccc2C(F)(F)F)c2ccccc2C12COc1c2ccc2c1OCCO2
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)14-5-3-9-28-17(14)12-29-18-6-2-1-4-15(18)23(22(29)30)13-33-20-16(23)7-8-19-21(20)32-11-10-31-19/h1-9H,10-13H2
InChIKeyJUCQNTMRZZPRPA-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.10
Rot. Bonds2

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

1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one (PubChem CID 59352103) has the molecular formula C24H17F3N2O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is 1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one
PubChem CID59352103
Molecular FormulaC24H17F3N2O4
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Name1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one
SMILESO=C1N(Cc2ncccc2C(F)(F)F)c2ccccc2C12COc1c2ccc2c1OCCO2
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)14-5-3-9-28-17(14)12-29-18-6-2-1-4-15(18)23(22(29)30)13-33-20-16(23)7-8-19-21(20)32-11-10-31-19/h1-9H,10-13H2
InChIKeyJUCQNTMRZZPRPA-UHFFFAOYSA-N
XLogP4.10
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one?
The IUPAC name of 1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one (CID 59352103) is 1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one?
The canonical SMILES for 1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one is O=C1N(Cc2ncccc2C(F)(F)F)c2ccccc2C12COc1c2ccc2c1OCCO2.
What is the InChIKey of 1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one?
The InChIKey is JUCQNTMRZZPRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c25-24(26,27)14-5-3-9-28-17(14)12-29-18-6-2-1-4-15(18)23(22(29)30)13-33-20-16(23)7-8-19-21(20)32-11-10-31-19/h1-9H,10-13H2.
What are the key properties of 1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one?
1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one has a molecular weight of 454.40 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,8-dihydro-2H-furo[3,2-h][1,4]benzodioxine-7,3'-indole]-2'-one is sourced from PubChem (CID 59352103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).