2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one

C24H19FN2O3 — CID 135629923

IUPAC2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one
SMILESCOc1cccc(/N=C(\C)c2c(=O)n(-c3ccccc3F)c(O)c3ccccc23)c1
InChIInChI=1S/C24H19FN2O3/c1-15(26-16-8-7-9-17(14-16)30-2)22-18-10-3-4-11-19(18)23(28)27(24(22)29)21-13-6-5-12-20(21)25/h3-14,28H,1-2H3/b26-15+
InChIKeySRNZHMYUBQDKIW-CVKSISIWSA-N
MW402.43 g/mol
LogP4.98
Rot. Bonds4

About 2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one

2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one (PubChem CID 135629923) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one
PubChem CID135629923
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one
SMILESCOc1cccc(/N=C(\C)c2c(=O)n(-c3ccccc3F)c(O)c3ccccc23)c1
InChIInChI=1S/C24H19FN2O3/c1-15(26-16-8-7-9-17(14-16)30-2)22-18-10-3-4-11-19(18)23(28)27(24(22)29)21-13-6-5-12-20(21)25/h3-14,28H,1-2H3/b26-15+
InChIKeySRNZHMYUBQDKIW-CVKSISIWSA-N
XLogP4.98
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
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 2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one?
The IUPAC name of 2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one (CID 135629923) is 2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one.
What is the SMILES notation for 2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one?
The canonical SMILES for 2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one is COc1cccc(/N=C(\C)c2c(=O)n(-c3ccccc3F)c(O)c3ccccc23)c1.
What is the InChIKey of 2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one?
The InChIKey is SRNZHMYUBQDKIW-CVKSISIWSA-N. The full InChI is InChI=1S/C24H19FN2O3/c1-15(26-16-8-7-9-17(14-16)30-2)22-18-10-3-4-11-19(18)23(28)27(24(22)29)21-13-6-5-12-20(21)25/h3-14,28H,1-2H3/b26-15+.
What are the key properties of 2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one?
2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one has a molecular weight of 402.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-hydroxy-4-[N-(3-methoxyphenyl)-C-methylcarbonimidoyl]isoquinolin-3-one is sourced from PubChem (CID 135629923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).