3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C25H21FN2O4 — CID 4825724

IUPAC3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(=O)Nc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN2O4/c1-15(29)27-19-12-8-17(9-13-19)23-22(25(31)32)20-4-2-3-5-21(20)24(30)28(23)14-16-6-10-18(26)11-7-16/h2-13,22-23H,14H2,1H3,(H,27,29)(H,31,32)
InChIKeyFDLXNLCQXMURQC-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.35
Rot. Bonds5

About 3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 4825724) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID4825724
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC(=O)Nc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN2O4/c1-15(29)27-19-12-8-17(9-13-19)23-22(25(31)32)20-4-2-3-5-21(20)24(30)28(23)14-16-6-10-18(26)11-7-16/h2-13,22-23H,14H2,1H3,(H,27,29)(H,31,32)
InChIKeyFDLXNLCQXMURQC-UHFFFAOYSA-N
XLogP4.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 4825724) is 3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CC(=O)Nc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is FDLXNLCQXMURQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-15(29)27-19-12-8-17(9-13-19)23-22(25(31)32)20-4-2-3-5-21(20)24(30)28(23)14-16-6-10-18(26)11-7-16/h2-13,22-23H,14H2,1H3,(H,27,29)(H,31,32).
What are the key properties of 3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 4825724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).