3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one

C23H16F3N3O2 — CID 2398465

IUPAC3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
SMILESCc1cccc(-n2c(O)c(/C=N/c3cccc(C(F)(F)F)c3)c3ccccc3c2=O)n1
InChIInChI=1S/C23H16F3N3O2/c1-14-6-4-11-20(28-14)29-21(30)18-10-3-2-9-17(18)19(22(29)31)13-27-16-8-5-7-15(12-16)23(24,25)26/h2-13,31H,1H3/b27-13+
InChIKeyAXMPQUBPQYDUQX-UVHMKAGCSA-N
MW423.39 g/mol
LogP5.17
Rot. Bonds3

About 3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one

3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one (PubChem CID 2398465) has the molecular formula C23H16F3N3O2 and a molecular weight of 423.39 g/mol. Its IUPAC name is 3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
PubChem CID2398465
Molecular FormulaC23H16F3N3O2
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Name3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
SMILESCc1cccc(-n2c(O)c(/C=N/c3cccc(C(F)(F)F)c3)c3ccccc3c2=O)n1
InChIInChI=1S/C23H16F3N3O2/c1-14-6-4-11-20(28-14)29-21(30)18-10-3-2-9-17(18)19(22(29)31)13-27-16-8-5-7-15(12-16)23(24,25)26/h2-13,31H,1H3/b27-13+
InChIKeyAXMPQUBPQYDUQX-UVHMKAGCSA-N
XLogP5.17
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 135709242
3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341803
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320784
4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3542357
3-hydroxy-4-[(E)-pyridin-2-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135474179
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 2339247
3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135591202
4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one
CID 135460928
3-hydroxy-4-[(5-methyl-2-pyridinyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709190
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2308368
4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3279547

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one (CID 2398465) is 3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one is Cc1cccc(-n2c(O)c(/C=N/c3cccc(C(F)(F)F)c3)c3ccccc3c2=O)n1.
What is the InChIKey of 3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
The InChIKey is AXMPQUBPQYDUQX-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H16F3N3O2/c1-14-6-4-11-20(28-14)29-21(30)18-10-3-2-9-17(18)19(22(29)31)13-27-16-8-5-7-15(12-16)23(24,25)26/h2-13,31H,1H3/b27-13+.
What are the key properties of 3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one has a molecular weight of 423.39 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 2398465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).