N-[2-(3-fluorophenyl)ethyl]-N'-isoquinolin-5-ylurea

HCID 9839628

Notes Reactions

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Basic information

CAS: 581809-65-6
Standard SMILES: O=C(NCCc1cccc(F)c1)Nc1cccc2cnccc12
InChIKey: WPIIYASKBNQAEY-UHFFFAOYSA-N
Molecular formula: C18H16FN3O
Average molar mass: 309.3 g/mol
Monoisotopic mass: 309.1277403

Names & identifiers

Preferred name: N-[2-(3-fluorophenyl)ethyl]-N'-isoquinolin-5-ylurea
IUPAC: 1-[2-(3-fluorophenyl)ethyl]-3-isoquinolin-5-ylurea

Names & synonyms

581809-65-6N-[2-(3-fluorophenyl)ethyl]-N'-isoquinolin-5-ylureaSCHEMBL4024798DTXSID80431676WPIIYASKBNQAEY-UHFFFAOYSA-NAKOS034290549T6787352N-[2-(3-Fluorophenyl)ethyl]-N'-(isoquinolin-5-yl)ureaZ409675738

Database identifiers

CAS: 581809-65-6
PubChem CID: 9839628
DTXSID: DTXSID80431676

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 54 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 392

Related reactions

5 records

New reaction record

HRID 585907As productuspto-grants-2005_08

HRID 887175As productuspto-grants-2012_08

HRID 1219719As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1791276As productuspto-grants-2006_07

HRID 2056794As productuspto-grants-2008_02

Compound notes

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