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3-((1H-pyrazolo[3,4-b]pyridin-1-yl)methyl)-10-(3-hydroxy-3-methylbut-1-yn-1-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine-2-carboxamide

HCID 86693290
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(Cn3ncc4cccnc43)n1CCO2
InChIKey
BBKSDWQURWDYGS-UHFFFAOYSA-N
Molecular formula
C24H22N6O3
Average molar mass
442.5 g/mol
Monoisotopic mass
442.17533859

Names & identifiers

Preferred name
3-((1H-pyrazolo[3,4-b]pyridin-1-yl)methyl)-10-(3-hydroxy-3-methylbut-1-yn-1-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine-2-carboxamide
IUPAC
10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyrazolo[5,4-b]pyridin-1-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

Names & synonyms

CHEMBL3696679SCHEMBL15193273BBKSDWQURWDYGS-UHFFFAOYSA-NBDBM158914US9034866, 3893-((1H-pyrazolo[3,4-b]pyridin-1-yl)methyl)-10-(3-hydroxy-3-methylbut-1-yn-1-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine-2-carboxamide

Database identifiers

PubChem CID
86693290
ChEMBL
CHEMBL3696679

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
121 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
5
Heavy atoms
33
Formal charge
0
Complexity
809

Related reactions

1 records
New reaction record
HRID 575267 reaction equation
HRID 575267As productuspto-grants-2015_05

Compound notes

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