6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one

C26H20BrN3O — CID 56950599

IUPAC6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)n(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)cc21
InChIInChI=1S/C26H20BrN3O/c1-29-23-17-22(27)18-28-24(23)30(25(29)31)26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18H,1H3
InChIKeyZTSKGNVGCSZGEG-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.34
Rot. Bonds4

About 6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one

6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one (PubChem CID 56950599) has the molecular formula C26H20BrN3O and a molecular weight of 470.37 g/mol. Its IUPAC name is 6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one
PubChem CID56950599
Molecular FormulaC26H20BrN3O
Molecular Weight470.37 g/mol
Exact Mass469.08
IUPAC Name6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)n(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)cc21
InChIInChI=1S/C26H20BrN3O/c1-29-23-17-22(27)18-28-24(23)30(25(29)31)26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18H,1H3
InChIKeyZTSKGNVGCSZGEG-UHFFFAOYSA-N
XLogP5.34
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one (CID 56950599) is 6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one is Cn1c(=O)n(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)cc21.
What is the InChIKey of 6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one?
The InChIKey is ZTSKGNVGCSZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O/c1-29-23-17-22(27)18-28-24(23)30(25(29)31)26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18H,1H3.
What are the key properties of 6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one?
6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one has a molecular weight of 470.37 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methyl-3-tritylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 56950599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).