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

C23H16BrF2NO3 — CID 139972541

IUPAC3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2F)C1c1ccc(Br)cc1
InChIInChI=1S/C23H16BrF2NO3/c24-15-8-5-13(6-9-15)21-20(23(29)30)17-3-1-2-4-18(17)22(28)27(21)12-14-7-10-16(25)11-19(14)26/h1-11,20-21H,12H2,(H,29,30)
InChIKeyGAGPZPQCSJSVFL-UHFFFAOYSA-N
MW472.29 g/mol
LogP5.29
Rot. Bonds4

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

3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139972541) has the molecular formula C23H16BrF2NO3 and a molecular weight of 472.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139972541
Molecular FormulaC23H16BrF2NO3
Molecular Weight472.29 g/mol
Exact Mass471.03
IUPAC Name3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2F)C1c1ccc(Br)cc1
InChIInChI=1S/C23H16BrF2NO3/c24-15-8-5-13(6-9-15)21-20(23(29)30)17-3-1-2-4-18(17)22(28)27(21)12-14-7-10-16(25)11-19(14)26/h1-11,20-21H,12H2,(H,29,30)
InChIKeyGAGPZPQCSJSVFL-UHFFFAOYSA-N
XLogP5.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.29
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972578
2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972583
3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972504
3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972548
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813116
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457456
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813254
2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579660

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139972541) is 3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2F)C1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is GAGPZPQCSJSVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF2NO3/c24-15-8-5-13(6-9-15)21-20(23(29)30)17-3-1-2-4-18(17)22(28)27(21)12-14-7-10-16(25)11-19(14)26/h1-11,20-21H,12H2,(H,29,30).
What are the key properties of 3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 472.29 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139972541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).