4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

C24H17F3N2O4 — CID 135863130

IUPAC4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2cc(-c3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)19-4-2-1-3-15(19)14-6-7-16-17(10-14)18(23(33)29-22(16)32)12-28-11-13-5-8-20(30)21(31)9-13/h1-10,12,30-31H,11H2,(H2,29,32,33)/b28-12+
InChIKeyPOFWCUJIHIFLIF-KVSWJAHQSA-N
MW454.40 g/mol
LogP4.95
Rot. Bonds4

About 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 135863130) has the molecular formula C24H17F3N2O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID135863130
Molecular FormulaC24H17F3N2O4
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Name4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2cc(-c3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C24H17F3N2O4/c25-24(26,27)19-4-2-1-3-15(19)14-6-7-16-17(10-14)18(23(33)29-22(16)32)12-28-11-13-5-8-20(30)21(31)9-13/h1-10,12,30-31H,11H2,(H2,29,32,33)/b28-12+
InChIKeyPOFWCUJIHIFLIF-KVSWJAHQSA-N
XLogP4.95
TPSA105.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (CID 135863130) is 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2cc(-c3ccccc3C(F)(F)F)ccc12.
What is the InChIKey of 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is POFWCUJIHIFLIF-KVSWJAHQSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c25-24(26,27)19-4-2-1-3-15(19)14-6-7-16-17(10-14)18(23(33)29-22(16)32)12-28-11-13-5-8-20(30)21(31)9-13/h1-10,12,30-31H,11H2,(H2,29,32,33)/b28-12+.
What are the key properties of 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 454.40 g/mol, XLogP of 4.95, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135863130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).