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1-[3-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethyl-phenyl]-6-(1,1-dioxo-1lambda*6*-thiomorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

HCID 71036655
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(N6CCS(=O)(=O)CC6)nc54)c3CO)ncc2c1
InChIKey
IEXDQURZIKDBEW-UHFFFAOYSA-N
Molecular formula
C31H29FN6O4S
Average molar mass
600.7 g/mol

Names & identifiers

Preferred name
1-[3-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethyl-phenyl]-6-(1,1-dioxo-1lambda*6*-thiomorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
IUPAC
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile

Names & synonyms

SCHEMBL13964712IEXDQURZIKDBEW-UHFFFAOYSA-N1-[3-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethyl-phenyl]-6-(1,1-dioxo-1lambda*6*-thiomorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

Database identifiers

PubChem CID
71036655

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
140 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
9
Rotatable bonds
5
Heavy atoms
43
Formal charge
0
Complexity
1,230

Related reactions

2 records
New reaction record
HRID 1025641 reaction equation
HRID 1025641As productuspto-grants-2014_05
HRID 1025642 reaction equation
HRID 1025642As reactantuspto-grants-2014_05

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes