1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one

C29H22N2O4 — CID 46832690

IUPAC1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ncccc2C12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C29H22N2O4/c32-28-29(18-35-23-17-25-24(16-22(23)29)33-14-15-34-25)21-12-7-13-30-27(21)31(28)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,16-17,26H,14-15,18H2
InChIKeyAHYMDQUWAMBZQQ-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.67
Rot. Bonds3

About 1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one

1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one (PubChem CID 46832690) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one.

Molecular Properties

Compound Name1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one
PubChem CID46832690
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ncccc2C12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C29H22N2O4/c32-28-29(18-35-23-17-25-24(16-22(23)29)33-14-15-34-25)21-12-7-13-30-27(21)31(28)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,16-17,26H,14-15,18H2
InChIKeyAHYMDQUWAMBZQQ-UHFFFAOYSA-N
XLogP4.67
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352095
(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 58224165
1'-benzhydrylspiro[2,3,6,7-tetrahydrofuro[3,2-g]chromene-5,3'-indole]-2'-one
CID 46195281
1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one
CID 11848303
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-7-fluorospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 71008011
2-pentylspiro[1H-isoquinoline-4,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-3-one
CID 25226657
(3S)-1-benzhydryl-3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(hydroxymethyl)indol-2-one
CID 86699464
2'-oxo-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-5'-carbonitrile
CID 67356708
5'-isocyano-1'-(pyridin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352427
1'-[(3,5-dimethoxyphenyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352709
tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid
CID 67358217

Frequently Asked Questions

What is the IUPAC name of 1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one?
The IUPAC name of 1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one (CID 46832690) is 1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one.
What is the SMILES notation for 1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one?
The canonical SMILES for 1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one is O=C1N(C(c2ccccc2)c2ccccc2)c2ncccc2C12COc1cc3c(cc12)OCCO3.
What is the InChIKey of 1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one?
The InChIKey is AHYMDQUWAMBZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c32-28-29(18-35-23-17-25-24(16-22(23)29)33-14-15-34-25)21-12-7-13-30-27(21)31(28)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,16-17,26H,14-15,18H2.
What are the key properties of 1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one?
1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one has a molecular weight of 462.51 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzhydrylspiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridine]-2'-one is sourced from PubChem (CID 46832690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).