3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C19H18FNO4 — CID 110457475

IUPAC3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc(F)c1
InChIInChI=1S/C19H18FNO4/c1-25-10-9-21-17(12-5-4-6-13(20)11-12)16(19(23)24)14-7-2-3-8-15(14)18(21)22/h2-8,11,16-17H,9-10H2,1H3,(H,23,24)
InChIKeyORMXCFDDMLESIO-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.84
Rot. Bonds5

About 3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 110457475) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID110457475
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc(F)c1
InChIInChI=1S/C19H18FNO4/c1-25-10-9-21-17(12-5-4-6-13(20)11-12)16(19(23)24)14-7-2-3-8-15(14)18(21)22/h2-8,11,16-17H,9-10H2,1H3,(H,23,24)
InChIKeyORMXCFDDMLESIO-UHFFFAOYSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 110457475) is 3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COCCN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is ORMXCFDDMLESIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-25-10-9-21-17(12-5-4-6-13(20)11-12)16(19(23)24)14-7-2-3-8-15(14)18(21)22/h2-8,11,16-17H,9-10H2,1H3,(H,23,24).
What are the key properties of 3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 110457475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).