6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one

C18H20BBrN6O4 — CID 167683957

IUPAC6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one
SMILESCC1(C)OB(c2cnc3[nH]c(=O)[nH]c3c2)OC1(C)C.O=c1[nH]c2cc(Br)cnc2[nH]1
InChIInChI=1S/C12H16BN3O3.C6H4BrN3O/c1-11(2)12(3,4)19-13(18-11)7-5-8-9(14-6-7)16-10(17)15-8;7-3-1-4-5(8-2-3)10-6(11)9-4/h5-6H,1-4H3,(H2,14,15,16,17);1-2H,(H2,8,9,10,11)
InChIKeyVYGDMSUBFZLTKH-UHFFFAOYSA-N
MW475.11 g/mol
LogP1.56
Rot. Bonds1

About 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one

6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one (PubChem CID 167683957) has the molecular formula C18H20BBrN6O4 and a molecular weight of 475.11 g/mol. Its IUPAC name is 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one
PubChem CID167683957
Molecular FormulaC18H20BBrN6O4
Molecular Weight475.11 g/mol
Exact Mass474.08
IUPAC Name6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one
SMILESCC1(C)OB(c2cnc3[nH]c(=O)[nH]c3c2)OC1(C)C.O=c1[nH]c2cc(Br)cnc2[nH]1
InChIInChI=1S/C12H16BN3O3.C6H4BrN3O/c1-11(2)12(3,4)19-13(18-11)7-5-8-9(14-6-7)16-10(17)15-8;7-3-1-4-5(8-2-3)10-6(11)9-4/h5-6H,1-4H3,(H2,14,15,16,17);1-2H,(H2,8,9,10,11)
InChIKeyVYGDMSUBFZLTKH-UHFFFAOYSA-N
XLogP1.56
TPSA141.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.11
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one with MolForge

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Related Compounds

1-(5-Bromo-3-pyridinyl)-3-(2,2,2-trifluoroethyl)urea;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
CID 158088841
CID 139079267
CID 139079267
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-YL)-1H-imidazo[4,5-B]pyridin-2(3H)-one
CID 67055927
6-Bromo-1-(2-piperazin-4-ylethyl]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
CID 67077631
1-[2-(4-acetylpiperazin-1-yl)ethyl]-6-bromo-3H-imidazo[4,5-b]pyridin-2-one
CID 67077844
tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 68814287
3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one
CID 70801534
6-bromo-3-[(2-methylpropan-2-yl)oxy]-1H-imidazo[4,5-b]pyridin-2-one
CID 70801703
3-[(2R)-butan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one
CID 144140105
Molecular hydrogen;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 144148746
6-bromo-1H-imidazo[4,5-b]pyridin-3-id-2-one;carbanide;3-(2,2-difluoroethyl)imidazo[4,5-c]pyridin-1-id-2-one;ethane;bis(yttrium)
CID 145636907
5-Bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 157191694

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one (CID 167683957) is 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one is CC1(C)OB(c2cnc3[nH]c(=O)[nH]c3c2)OC1(C)C.O=c1[nH]c2cc(Br)cnc2[nH]1.
What is the InChIKey of 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
The InChIKey is VYGDMSUBFZLTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BN3O3.C6H4BrN3O/c1-11(2)12(3,4)19-13(18-11)7-5-8-9(14-6-7)16-10(17)15-8;7-3-1-4-5(8-2-3)10-6(11)9-4/h5-6H,1-4H3,(H2,14,15,16,17);1-2H,(H2,8,9,10,11).
What are the key properties of 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one?
6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one has a molecular weight of 475.11 g/mol, XLogP of 1.56, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 167683957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).