5-amino-2-benzylisoquinolin-1(2H)-one

HCID 18444533

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1cccc2c(=O)n(Cc3ccccc3)ccc12
InChIKey: QKVZXFIBXIFAAC-UHFFFAOYSA-N
Molecular formula: C16H14N2O
Average molar mass: 250.29 g/mol

Names & identifiers

Preferred name: 5-amino-2-benzylisoquinolin-1(2H)-one
IUPAC: 5-amino-2-benzylisoquinolin-1-one

Names & synonyms

SCHEMBL4147543QKVZXFIBXIFAAC-UHFFFAOYSA-N5-amino-2-benzyl-2H-isoquinolin-1-one5-amino-2-benzylisoquinolin-1(2H)-one

Database identifiers

PubChem CID: 18444533

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 360

Related reactions

8 records

New reaction record

HRID 118868As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 182761As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 459836As productuspto-grants-2007_03

HRID 459837As reactantuspto-grants-2007_03

HRID 669548As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 749209As productuspto-grants-2008_07

HRID 749210As reactantuspto-grants-2008_07

HRID 2341453As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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