6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one

C18H15FN2O4 — CID 135875600

IUPAC6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one
SMILESCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(F)cc23)cc1O
InChIInChI=1S/C18H15FN2O4/c1-25-16-5-2-10(6-15(16)22)8-20-9-14-13-7-11(19)3-4-12(13)17(23)21-18(14)24/h2-7,9,22H,8H2,1H3,(H2,21,23,24)/b20-9+
InChIKeyVROOACNOMCZQDP-AWQFTUOYSA-N
MW342.33 g/mol
LogP2.71
Rot. Bonds4

About 6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one

6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875600) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is 6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one
PubChem CID135875600
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one
SMILESCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(F)cc23)cc1O
InChIInChI=1S/C18H15FN2O4/c1-25-16-5-2-10(6-15(16)22)8-20-9-14-13-7-11(19)3-4-12(13)17(23)21-18(14)24/h2-7,9,22H,8H2,1H3,(H2,21,23,24)/b20-9+
InChIKeyVROOACNOMCZQDP-AWQFTUOYSA-N
XLogP2.71
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.71
H-Bond Donors ≤ 53
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 6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one (CID 135875600) is 6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one is COc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(F)cc23)cc1O.
What is the InChIKey of 6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
The InChIKey is VROOACNOMCZQDP-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H15FN2O4/c1-25-16-5-2-10(6-15(16)22)8-20-9-14-13-7-11(19)3-4-12(13)17(23)21-18(14)24/h2-7,9,22H,8H2,1H3,(H2,21,23,24)/b20-9+.
What are the key properties of 6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one has a molecular weight of 342.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).