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

C22H17N3O4 — CID 59352095

IUPAC(8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2ncccn2)c2ccccc2[C@]12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C22H17N3O4/c26-21-22(13-29-17-11-19-18(10-15(17)22)27-8-9-28-19)14-4-1-2-5-16(14)25(21)12-20-23-6-3-7-24-20/h1-7,10-11H,8-9,12-13H2/t22-/m0/s1
InChIKeyJAKJUFIVIMMNFQ-QFIPXVFZSA-N
MW387.40 g/mol
LogP2.47
Rot. Bonds2

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

(8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (PubChem CID 59352095) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.

Molecular Properties

Compound Name(8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
PubChem CID59352095
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name(8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESO=C1N(Cc2ncccn2)c2ccccc2[C@]12COc1cc3c(cc12)OCCO3
InChIInChI=1S/C22H17N3O4/c26-21-22(13-29-17-11-19-18(10-15(17)22)27-8-9-28-19)14-4-1-2-5-16(14)25(21)12-20-23-6-3-7-24-20/h1-7,10-11H,8-9,12-13H2/t22-/m0/s1
InChIKeyJAKJUFIVIMMNFQ-QFIPXVFZSA-N
XLogP2.47
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1'-{[3-(trifluoromethyl)pyridin-2-yl]methyl}-2,3-dihydrospiro[furo[2,3-g][1,4]benzodioxine-8,3'-indol]-2'(1'H)-one
CID 51352119
US9260446, (II-S)
CID 51352120
5-methoxy-1'-(2-methylpyrimidin-4-yl)-6-phenylmethoxyspiro[1H-indole-3,4'-piperidine]-2-one
CID 134807908
2-isobutyl-6-(2,4,5-trimethoxybenzoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56740017
1'-{[3-(trifluoromethyl)pyridin-2-yl]methyl}-2,3-dihydrospiro[furo[2,3-g][1,4]benzodioxine-8,3'-pyrrolo[2,3-b]pyridin]-2'(1'H)-one
CID 46832985
1'-((3-(trifluoromethyl)pyridin-2-yl)methyl)-3,7-dihydro-2H-spiro[benzofuro[5,6-b][1,4]dioxine-8,3'-pyrrolo[3,2-b]pyridin]-2'(1'H)-one
CID 46832989
(8R)-1'-[[3-(trifluoromethyl)pyridin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 51352121
1'-[(3-fluoropyridin-2-yl)methyl]-2,3-dihydrospiro[furo[2,3-g][1,4]benzodioxine-8,3'-indol]-2'(1'H)-one
CID 59352071
7'-fluoro-1'-((3-(trifluoromethyl)pyridin-2-yl)methyl)-3,7-dihydro-2H-spiro[benzofuro[5,6-b][1,4]dioxine-8,3'-indolin]-2'-one
CID 59352089
1'-{[3-(trifluoromethyl)pyridin-2-yl]methyl}-2,3-dihyrospiro[furo[2,3-f][1,4]benzodioxine-7,3'-indol]-2'(1'H)-one
CID 59352103
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
1'-{[4-(Trifluoromethyl)pyridin-2-yl]methyl}-2,3-dihydrospiro[furo[2,3-g][1,4]benzodioxine-8,3'-indol]-2'(1'h)-one
CID 59352162

Frequently Asked Questions

What is the IUPAC name of (8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The IUPAC name of (8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (CID 59352095) is (8S)-1'-(pyrimidin-2-ylmethyl)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'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The canonical SMILES for (8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is O=C1N(Cc2ncccn2)c2ccccc2[C@]12COc1cc3c(cc12)OCCO3.
What is the InChIKey of (8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The InChIKey is JAKJUFIVIMMNFQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-21-22(13-29-17-11-19-18(10-15(17)22)27-8-9-28-19)14-4-1-2-5-16(14)25(21)12-20-23-6-3-7-24-20/h1-7,10-11H,8-9,12-13H2/t22-/m0/s1.
What are the key properties of (8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
(8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one has a molecular weight of 387.40 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is sourced from PubChem (CID 59352095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).