6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one

C15H11F2NO — CID 70289048

IUPAC6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(-c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C15H11F2NO/c16-12-6-11(7-13(17)8-12)9-1-2-14-10(5-9)3-4-18-15(14)19/h1-2,5-8H,3-4H2,(H,18,19)
InChIKeyOAGFHWBMOKKKMX-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.92
Rot. Bonds1

About 6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one

6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 70289048) has the molecular formula C15H11F2NO and a molecular weight of 259.25 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID70289048
Molecular FormulaC15H11F2NO
Molecular Weight259.25 g/mol
Exact Mass259.08
IUPAC Name6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(-c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C15H11F2NO/c16-12-6-11(7-13(17)8-12)9-1-2-14-10(5-9)3-4-18-15(14)19/h1-2,5-8H,3-4H2,(H,18,19)
InChIKeyOAGFHWBMOKKKMX-UHFFFAOYSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 70289048) is 6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(-c3cc(F)cc(F)c3)ccc21.
What is the InChIKey of 6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is OAGFHWBMOKKKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO/c16-12-6-11(7-13(17)8-12)9-1-2-14-10(5-9)3-4-18-15(14)19/h1-2,5-8H,3-4H2,(H,18,19).
What are the key properties of 6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one?
6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 259.25 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 70289048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).