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

C23H17FN2O4 — CID 135863151

IUPAC4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C23H17FN2O4/c24-16-5-2-14(3-6-16)15-4-7-17-18(10-15)19(23(30)26-22(17)29)12-25-11-13-1-8-20(27)21(28)9-13/h1-10,12,27-28H,11H2,(H2,26,29,30)/b25-12+
InChIKeyVAKGFQSMMFYAEK-BRJLIKDPSA-N
MW404.40 g/mol
LogP4.07
Rot. Bonds4

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

4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135863151) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135863151
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C23H17FN2O4/c24-16-5-2-14(3-6-16)15-4-7-17-18(10-15)19(23(30)26-22(17)29)12-25-11-13-1-8-20(27)21(28)9-13/h1-10,12,27-28H,11H2,(H2,26,29,30)/b25-12+
InChIKeyVAKGFQSMMFYAEK-BRJLIKDPSA-N
XLogP4.07
TPSA105.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.07
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]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one (CID 135863151) is 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2cc(-c3ccc(F)cc3)ccc12.
What is the InChIKey of 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is VAKGFQSMMFYAEK-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H17FN2O4/c24-16-5-2-14(3-6-16)15-4-7-17-18(10-15)19(23(30)26-22(17)29)12-25-11-13-1-8-20(27)21(28)9-13/h1-10,12,27-28H,11H2,(H2,26,29,30)/b25-12+.
What are the key properties of 4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one?
4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 404.40 g/mol, XLogP of 4.07, 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]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135863151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).