2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one

C18H16FNO2 — CID 89304465

IUPAC2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CC(O)N1C/C=C/c1ccccc1F
InChIInChI=1S/C18H16FNO2/c19-16-10-4-2-6-13(16)8-5-11-20-17(21)12-14-7-1-3-9-15(14)18(20)22/h1-10,17,21H,11-12H2/b8-5+
InChIKeyXFKNYZJKFNOIPY-VMPITWQZSA-N
MW297.33 g/mol
LogP2.86
Rot. Bonds3

About 2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one

2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one (PubChem CID 89304465) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one
PubChem CID89304465
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CC(O)N1C/C=C/c1ccccc1F
InChIInChI=1S/C18H16FNO2/c19-16-10-4-2-6-13(16)8-5-11-20-17(21)12-14-7-1-3-9-15(14)18(20)22/h1-10,17,21H,11-12H2/b8-5+
InChIKeyXFKNYZJKFNOIPY-VMPITWQZSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one (CID 89304465) is 2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CC(O)N1C/C=C/c1ccccc1F.
What is the InChIKey of 2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is XFKNYZJKFNOIPY-VMPITWQZSA-N. The full InChI is InChI=1S/C18H16FNO2/c19-16-10-4-2-6-13(16)8-5-11-20-17(21)12-14-7-1-3-9-15(14)18(20)22/h1-10,17,21H,11-12H2/b8-5+.
What are the key properties of 2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one?
2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 297.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 89304465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).