2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid

C18H12BrF2NO4 — CID 10093809

IUPAC2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(F)ccc21
InChIInChI=1S/C18H12BrF2NO4/c19-10-2-1-9(15(21)5-10)8-22-17(25)13-6-11(20)3-4-12(13)14(18(22)26)7-16(23)24/h1-6,14H,7-8H2,(H,23,24)
InChIKeyLQOKZNSCAKMKJN-UHFFFAOYSA-N
MW424.20 g/mol
LogP3.47
Rot. Bonds4

About 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid

2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid (PubChem CID 10093809) has the molecular formula C18H12BrF2NO4 and a molecular weight of 424.20 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
PubChem CID10093809
Molecular FormulaC18H12BrF2NO4
Molecular Weight424.20 g/mol
Exact Mass422.99
IUPAC Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(F)ccc21
InChIInChI=1S/C18H12BrF2NO4/c19-10-2-1-9(15(21)5-10)8-22-17(25)13-6-11(20)3-4-12(13)14(18(22)26)7-16(23)24/h1-6,14H,7-8H2,(H,23,24)
InChIKeyLQOKZNSCAKMKJN-UHFFFAOYSA-N
XLogP3.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.20
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-Bromo-2-fluoro-benzyl)-6-fluoro-1,3-dioxo-1,2,3,4-tetrahydro-isoquinolin-4-yl]-acetic acid
CID 10342270
4-(1-Benzoyl-4-sulfanylpiperidin-4-yl)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
CID 137631571
2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
CID 9978640
methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate
CID 9982648
2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetamide
CID 10002392
2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid
CID 10022450
methyl N-[2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetyl]carbamate
CID 10050019
2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid
CID 10250752
2-[2-[(4-Bromo-2-fluorophenyl)methyl]-3-methoxy-1-oxoisoquinolin-4-yl]acetic acid
CID 10342062
2-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid
CID 10362212
2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid
CID 10399076
2-[2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
CID 10433390

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid (CID 10093809) is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(F)ccc21.
What is the InChIKey of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
The InChIKey is LQOKZNSCAKMKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2NO4/c19-10-2-1-9(15(21)5-10)8-22-17(25)13-6-11(20)3-4-12(13)14(18(22)26)7-16(23)24/h1-6,14H,7-8H2,(H,23,24).
What are the key properties of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid has a molecular weight of 424.20 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 10093809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).