6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid

C20H17BrFNO3 — CID 22175775

IUPAC6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESCC(C)Cn1c(C(=O)O)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C20H17BrFNO3/c1-11(2)10-23-18(20(25)26)17(12-3-6-14(22)7-4-12)16-9-13(21)5-8-15(16)19(23)24/h3-9,11H,10H2,1-2H3,(H,25,26)
InChIKeyUDPJVDDIRAFJEQ-UHFFFAOYSA-N
MW418.26 g/mol
LogP4.92
Rot. Bonds4

About 6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid

6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 22175775) has the molecular formula C20H17BrFNO3 and a molecular weight of 418.26 g/mol. Its IUPAC name is 6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid
PubChem CID22175775
Molecular FormulaC20H17BrFNO3
Molecular Weight418.26 g/mol
Exact Mass417.04
IUPAC Name6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESCC(C)Cn1c(C(=O)O)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C20H17BrFNO3/c1-11(2)10-23-18(20(25)26)17(12-3-6-14(22)7-4-12)16-9-13(21)5-8-15(16)19(23)24/h3-9,11H,10H2,1-2H3,(H,25,26)
InChIKeyUDPJVDDIRAFJEQ-UHFFFAOYSA-N
XLogP4.92
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid (CID 22175775) is 6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid is CC(C)Cn1c(C(=O)O)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O.
What is the InChIKey of 6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is UDPJVDDIRAFJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFNO3/c1-11(2)10-23-18(20(25)26)17(12-3-6-14(22)7-4-12)16-9-13(21)5-8-15(16)19(23)24/h3-9,11H,10H2,1-2H3,(H,25,26).
What are the key properties of 6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 418.26 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 22175775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).