1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

C30H22FNO4 — CID 71008011

IUPAC1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2C12c1cc3c(cc1OC2F)OCCO3
InChIInChI=1S/C30H22FNO4/c31-28-30(22-17-25-26(18-24(22)36-28)35-16-15-34-25)21-13-7-8-14-23(21)32(29(30)33)27(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,17-18,27-28H,15-16H2
InChIKeyXJUKEJUSYCEDJA-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.57
Rot. Bonds3

About 1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (PubChem CID 71008011) has the molecular formula C30H22FNO4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
PubChem CID71008011
Molecular FormulaC30H22FNO4
Molecular Weight479.51 g/mol
Exact Mass479.15
IUPAC Name1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2C12c1cc3c(cc1OC2F)OCCO3
InChIInChI=1S/C30H22FNO4/c31-28-30(22-17-25-26(18-24(22)36-28)35-16-15-34-25)21-13-7-8-14-23(21)32(29(30)33)27(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,17-18,27-28H,15-16H2
InChIKeyXJUKEJUSYCEDJA-UHFFFAOYSA-N
XLogP5.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one
CID 86699464
1'-benzhydrylspiro[2,3,6,7-tetrahydrofuro[3,2-g]chromene-5,3'-indole]-2'-one
CID 46195281
1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one
CID 46832690
7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 68597759
1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one
CID 12004274
6-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 68597941
1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione
CID 25178656
1,4-dioxane;(8R)-1'-methylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 143977132
1'-benzhydryl-2,2-dimethyl-7-propan-2-yloxyspiro[3H-chromene-4,3'-indole]-2'-one
CID 123637195
1-benzhydryl-4-fluoro-3-hydroxy-3-(6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-7-methylindol-2-one
CID 68596899
1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one
CID 12004334
[(3S)-3-(1'-benzhydryl-2'-oxospiro[2H-1-benzofuran-3,3'-indole]-6-yl)oxypyrrolidin-1-yl] hydrogen carbonate
CID 129051621

Frequently Asked Questions

What is the IUPAC name of 1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The IUPAC name of 1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (CID 71008011) is 1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.
What is the SMILES notation for 1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The canonical SMILES for 1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is O=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2C12c1cc3c(cc1OC2F)OCCO3.
What is the InChIKey of 1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The InChIKey is XJUKEJUSYCEDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FNO4/c31-28-30(22-17-25-26(18-24(22)36-28)35-16-15-34-25)21-13-7-8-14-23(21)32(29(30)33)27(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,17-18,27-28H,15-16H2.
What are the key properties of 1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one has a molecular weight of 479.51 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzhydryl-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is sourced from PubChem (CID 71008011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).