6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one

C15H8F3NO2 — CID 71728326

IUPAC6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2cc(F)c(F)c(F)c2)c2cc(O)ccc12
InChIInChI=1S/C15H8F3NO2/c16-12-3-7(4-13(17)14(12)18)11-6-19-15(21)9-2-1-8(20)5-10(9)11/h1-6,20H,(H,19,21)
InChIKeyCMNAKAUBHYLUQT-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.32
Rot. Bonds1

About 6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one

6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one (PubChem CID 71728326) has the molecular formula C15H8F3NO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one
PubChem CID71728326
Molecular FormulaC15H8F3NO2
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2cc(F)c(F)c(F)c2)c2cc(O)ccc12
InChIInChI=1S/C15H8F3NO2/c16-12-3-7(4-13(17)14(12)18)11-6-19-15(21)9-2-1-8(20)5-10(9)11/h1-6,20H,(H,19,21)
InChIKeyCMNAKAUBHYLUQT-UHFFFAOYSA-N
XLogP3.32
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one?
The IUPAC name of 6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one (CID 71728326) is 6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one is O=c1[nH]cc(-c2cc(F)c(F)c(F)c2)c2cc(O)ccc12.
What is the InChIKey of 6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one?
The InChIKey is CMNAKAUBHYLUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO2/c16-12-3-7(4-13(17)14(12)18)11-6-19-15(21)9-2-1-8(20)5-10(9)11/h1-6,20H,(H,19,21).
What are the key properties of 6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one?
6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one has a molecular weight of 291.23 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 71728326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).