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

C24H20FNO4 — CID 2826336

IUPAC2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO4/c1-30-18-12-8-16(9-13-18)22-21(24(28)29)19-4-2-3-5-20(19)23(27)26(22)14-15-6-10-17(25)11-7-15/h2-13,21-22H,14H2,1H3,(H,28,29)
InChIKeyHXLVJBPGOYRQLH-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.40
Rot. Bonds5

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

2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 2826336) has the molecular formula C24H20FNO4 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID2826336
Molecular FormulaC24H20FNO4
Molecular Weight405.43 g/mol
Exact Mass405.14
IUPAC Name2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO4/c1-30-18-12-8-16(9-13-18)22-21(24(28)29)19-4-2-3-5-20(19)23(27)26(22)14-15-6-10-17(25)11-7-15/h2-13,21-22H,14H2,1H3,(H,28,29)
InChIKeyHXLVJBPGOYRQLH-UHFFFAOYSA-N
XLogP4.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 2826336) is 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is HXLVJBPGOYRQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO4/c1-30-18-12-8-16(9-13-18)22-21(24(28)29)19-4-2-3-5-20(19)23(27)26(22)14-15-6-10-17(25)11-7-15/h2-13,21-22H,14H2,1H3,(H,28,29).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 405.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 2826336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).