6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one

C17H12FNO — CID 53317272

IUPAC6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(C#Cc3ccccc3F)ccc21
InChIInChI=1S/C17H12FNO/c18-16-4-2-1-3-13(16)7-5-12-6-8-15-14(11-12)9-10-19-17(15)20/h1-4,6,8,11H,9-10H2,(H,19,20)
InChIKeyDNVTWDKKJYJBDU-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.51
Rot. Bonds

About 6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 53317272) has the molecular formula C17H12FNO and a molecular weight of 265.29 g/mol. Its IUPAC name is 6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID53317272
Molecular FormulaC17H12FNO
Molecular Weight265.29 g/mol
Exact Mass265.09
IUPAC Name6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(C#Cc3ccccc3F)ccc21
InChIInChI=1S/C17H12FNO/c18-16-4-2-1-3-13(16)7-5-12-6-8-15-14(11-12)9-10-19-17(15)20/h1-4,6,8,11H,9-10H2,(H,19,20)
InChIKeyDNVTWDKKJYJBDU-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 53317272) is 6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(C#Cc3ccccc3F)ccc21.
What is the InChIKey of 6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is DNVTWDKKJYJBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO/c18-16-4-2-1-3-13(16)7-5-12-6-8-15-14(11-12)9-10-19-17(15)20/h1-4,6,8,11H,9-10H2,(H,19,20).
What are the key properties of 6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 265.29 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-fluorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 53317272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).