2-Fluoro-5-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-ylmethyl)benzonitrile

HCID 57550894

Notes Reactions

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Basic information

Standard SMILES: N#Cc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
InChIKey: AXDOMYPLAWVIML-UHFFFAOYSA-N
Molecular formula: C16H14FN3O
Average molar mass: 283.3 g/mol

Names & identifiers

Preferred name: 2-Fluoro-5-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-ylmethyl)benzonitrile
IUPAC: 2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzonitrile

Names & synonyms

SCHEMBL2208552AXDOMYPLAWVIML-UHFFFAOYSA-N2-Fluoro-5-(4-oxo-3,4,5,6,7,8-hexahydro-phthalazin-1-ylmethyl)-benzonitrile2-fluoro-5-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-ylmethyl)benzonitrile

Database identifiers

PubChem CID: 57550894

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 65.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 21
Formal charge: 0
Complexity: 557

Related reactions

4 records

New reaction record

HRID 667616As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 696130As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1012954As productuspto-grants-2011_07

HRID 1012955As reactantuspto-grants-2011_07

Compound notes

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