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

C23H17F2NO3 — CID 126478581

IUPAC3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1cccc(F)c1
InChIInChI=1S/C23H17F2NO3/c24-16-10-8-14(9-11-16)13-26-21(15-4-3-5-17(25)12-15)20(23(28)29)18-6-1-2-7-19(18)22(26)27/h1-12,20-21H,13H2,(H,28,29)
InChIKeyZNAJZHMZSKINFR-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.53
Rot. Bonds4

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

3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 126478581) has the molecular formula C23H17F2NO3 and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID126478581
Molecular FormulaC23H17F2NO3
Molecular Weight393.39 g/mol
Exact Mass393.12
IUPAC Name3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1cccc(F)c1
InChIInChI=1S/C23H17F2NO3/c24-16-10-8-14(9-11-16)13-26-21(15-4-3-5-17(25)12-15)20(23(28)29)18-6-1-2-7-19(18)22(26)27/h1-12,20-21H,13H2,(H,28,29)
InChIKeyZNAJZHMZSKINFR-UHFFFAOYSA-N
XLogP4.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 16226845
3-(3-Fluorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3241583
3-(2,4-Dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179670
(3R,4R)-3-(3-chlorophenyl)-1-oxo-2-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 44591690
2-(4-Chloro-benzyl)-3-(4-chloro-phenyl)-1-oxo-1,2,3,4-tetrahydro-isoquinoline-4-carboxylic acid
CID 11669067
(3S,4S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813118
(trans-2-(4-Chlorobenzyl)-3-(4-chlorophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4 carboxylic acid)
CID 44587338
3-(3-Chlorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 4179672
3-(4-Ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179676
3-(1,3-Dioxobenzo[de]isoquinolin-2-yl)cyclohexane-1-carboxylic acid
CID 44448686
ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
CID 53301231
2'-cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid
CID 2826354

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 126478581) is 3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is ZNAJZHMZSKINFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO3/c24-16-10-8-14(9-11-16)13-26-21(15-4-3-5-17(25)12-15)20(23(28)29)18-6-1-2-7-19(18)22(26)27/h1-12,20-21H,13H2,(H,28,29).
What are the key properties of 3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 393.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 126478581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).