3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C22H14F3N3O2 — CID 2341803

IUPAC3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccncc2)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)14-4-3-5-16(12-14)28-20(29)18-7-2-1-6-17(18)19(21(28)30)13-27-15-8-10-26-11-9-15/h1-13,30H/b27-13+
InChIKeyLTFSIRYCGFFZHG-UVHMKAGCSA-N
MW409.37 g/mol
LogP4.86
Rot. Bonds3

About 3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 2341803) has the molecular formula C22H14F3N3O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID2341803
Molecular FormulaC22H14F3N3O2
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccncc2)c(O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)14-4-3-5-16(12-14)28-20(29)18-7-2-1-6-17(18)19(21(28)30)13-27-15-8-10-26-11-9-15/h1-13,30H/b27-13+
InChIKeyLTFSIRYCGFFZHG-UVHMKAGCSA-N
XLogP4.86
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 2341803) is 3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2ccncc2)c(O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is LTFSIRYCGFFZHG-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H14F3N3O2/c23-22(24,25)14-4-3-5-16(12-14)28-20(29)18-7-2-1-6-17(18)19(21(28)30)13-27-15-8-10-26-11-9-15/h1-13,30H/b27-13+.
What are the key properties of 3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 409.37 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 2341803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).