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

C24H17F3N2O4 — CID 51352120

IUPAC(8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2ncccc2C(F)(F)F)c2ccccc2[C@]12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)14-5-3-7-28-17(14)12-29-18-6-2-1-4-15(18)23(22(29)30)13-33-19-11-21-20(10-16(19)23)31-8-9-32-21/h1-7,10-11H,8-9,12-13H2/t23-/m0/s1
InChIKeyXGYVWWLZOMQVRF-QHCPKHFHSA-N
MW454.40 g/mol
LogP4.10
Rot. Bonds2

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

(8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (PubChem CID 51352120) has the molecular formula C24H17F3N2O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is (8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.

Molecular Properties

Compound Name(8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
PubChem CID51352120
Molecular FormulaC24H17F3N2O4
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Name(8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2ncccc2C(F)(F)F)c2ccccc2[C@]12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)14-5-3-7-28-17(14)12-29-18-6-2-1-4-15(18)23(22(29)30)13-33-19-11-21-20(10-16(19)23)31-8-9-32-21/h1-7,10-11H,8-9,12-13H2/t23-/m0/s1
InChIKeyXGYVWWLZOMQVRF-QHCPKHFHSA-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

Analyze (8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The IUPAC name of (8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (CID 51352120) is (8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.
What is the SMILES notation for (8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The canonical SMILES for (8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is O=C1N(Cc2ncccc2C(F)(F)F)c2ccccc2[C@]12COc1cc3c(cc12)OCCO3.
What is the InChIKey of (8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The InChIKey is XGYVWWLZOMQVRF-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c25-24(26,27)14-5-3-7-28-17(14)12-29-18-6-2-1-4-15(18)23(22(29)30)13-33-19-11-21-20(10-16(19)23)31-8-9-32-21/h1-7,10-11H,8-9,12-13H2/t23-/m0/s1.
What are the key properties of (8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
(8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-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 (8S)-1'-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is sourced from PubChem (CID 51352120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).