2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol

C20H24N2O5Si — CID 91582389

IUPAC2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccccc1)CC([Si]13OCCN(CCO1)CCO3)=CC2
InChIInChI=1S/C20H24N2O5Si/c23-19-17-7-6-16(28-25-11-8-21(9-12-26-28)10-13-27-28)14-18(17)20(24)22(19)15-4-2-1-3-5-15/h1-6,23-24H,7-14H2
InChIKeyUIZJMJGLRGEPEM-UHFFFAOYSA-N
MW400.51 g/mol
LogP1.77
Rot. Bonds2

About 2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol

2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol (PubChem CID 91582389) has the molecular formula C20H24N2O5Si and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol
PubChem CID91582389
Molecular FormulaC20H24N2O5Si
Molecular Weight400.51 g/mol
Exact Mass400.15
IUPAC Name2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccccc1)CC([Si]13OCCN(CCO1)CCO3)=CC2
InChIInChI=1S/C20H24N2O5Si/c23-19-17-7-6-16(28-25-11-8-21(9-12-26-28)10-13-27-28)14-18(17)20(24)22(19)15-4-2-1-3-5-15/h1-6,23-24H,7-14H2
InChIKeyUIZJMJGLRGEPEM-UHFFFAOYSA-N
XLogP1.77
TPSA76.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-phenyl-4,7-dihydroisoindole-1,3-diol
CID 54310297
1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane
CID 23278681
4,12-diphenyl-1,7,9,15-tetraoxa-4,12-diaza-8-silaspiro[7.7]pentadecane
CID 14118539
(8bR)-4-methyl-7-phenyl-3,3-di(propan-2-yl)-5,8b-dihydro-1H-oxasilolo[4,3-e]isoindole-6,8-diol
CID 91392121
2-phenyl-4,5-dihydroisoindole-1,3-diol
CID 54021150
5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol
CID 90932595
1-trityl-2,8,9-trioxa-5-aza-1-germabicyclo[3.3.3]undecane
CID 16697456
2,3-diphenyloxadiaziridine
CID 67418852
(3aS,7aR)-7a-methyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 59227492
4-hydroxy-1,5-dimethyl-3-phenylimidazol-2-one
CID 13382230
2-(hydroxymethyl)-4-phenylmorpholin-3-one
CID 117008608
1-hydroxy-2-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 91572460

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol (CID 91582389) is 2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1-c1ccccc1)CC([Si]13OCCN(CCO1)CCO3)=CC2.
What is the InChIKey of 2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol?
The InChIKey is UIZJMJGLRGEPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5Si/c23-19-17-7-6-16(28-25-11-8-21(9-12-26-28)10-13-27-28)14-18(17)20(24)22(19)15-4-2-1-3-5-15/h1-6,23-24H,7-14H2.
What are the key properties of 2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol?
2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol has a molecular weight of 400.51 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 91582389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).