4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one

C23H13F5N2O2 — CID 2312209

IUPAC4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(F)cc2F)c(O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H13F5N2O2/c24-13-9-10-19(18(25)11-13)29-12-16-14-5-1-2-6-15(14)21(31)30(22(16)32)20-8-4-3-7-17(20)23(26,27)28/h1-12,32H/b29-12+
InChIKeyKDJXFBPGMARAHY-XKJRVUDJSA-N
MW444.36 g/mol
LogP5.74
Rot. Bonds3

About 4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one

4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 2312209) has the molecular formula C23H13F5N2O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID2312209
Molecular FormulaC23H13F5N2O2
Molecular Weight444.36 g/mol
Exact Mass444.09
IUPAC Name4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(F)cc2F)c(O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H13F5N2O2/c24-13-9-10-19(18(25)11-13)29-12-16-14-5-1-2-6-15(14)21(31)30(22(16)32)20-8-4-3-7-17(20)23(26,27)28/h1-12,32H/b29-12+
InChIKeyKDJXFBPGMARAHY-XKJRVUDJSA-N
XLogP5.74
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 2312209) is 4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2ccc(F)cc2F)c(O)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is KDJXFBPGMARAHY-XKJRVUDJSA-N. The full InChI is InChI=1S/C23H13F5N2O2/c24-13-9-10-19(18(25)11-13)29-12-16-14-5-1-2-6-15(14)21(31)30(22(16)32)20-8-4-3-7-17(20)23(26,27)28/h1-12,32H/b29-12+.
What are the key properties of 4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 444.36 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 2312209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).