3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid

C17H11BrFNO3 — CID 67492733

IUPAC3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CBr)n(-c2ccccc2F)c(=O)c2ccccc12
InChIInChI=1S/C17H11BrFNO3/c18-9-14-15(17(22)23)10-5-1-2-6-11(10)16(21)20(14)13-8-4-3-7-12(13)19/h1-8H,9H2,(H,22,23)
InChIKeyIWKJLOFBKDGHHC-UHFFFAOYSA-N
MW376.18 g/mol
LogP3.72
Rot. Bonds3

About 3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid

3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 67492733) has the molecular formula C17H11BrFNO3 and a molecular weight of 376.18 g/mol. Its IUPAC name is 3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
PubChem CID67492733
Molecular FormulaC17H11BrFNO3
Molecular Weight376.18 g/mol
Exact Mass374.99
IUPAC Name3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CBr)n(-c2ccccc2F)c(=O)c2ccccc12
InChIInChI=1S/C17H11BrFNO3/c18-9-14-15(17(22)23)10-5-1-2-6-11(10)16(21)20(14)13-8-4-3-7-12(13)19/h1-8H,9H2,(H,22,23)
InChIKeyIWKJLOFBKDGHHC-UHFFFAOYSA-N
XLogP3.72
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 67492772
3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493101
3-(2-fluorophenyl)-4-oxoquinazoline-2-carbaldehyde
CID 165126111
3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 87421221
3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493071
5-(chloromethyl)-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
CID 164580458
3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492791
3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493029
N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696020
5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
CID 117123667
4-bromo-2-fluoronaphthalene-1-carboxylic acid
CID 170334354
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4154748

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid (CID 67492733) is 3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid is O=C(O)c1c(CBr)n(-c2ccccc2F)c(=O)c2ccccc12.
What is the InChIKey of 3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is IWKJLOFBKDGHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFNO3/c18-9-14-15(17(22)23)10-5-1-2-6-11(10)16(21)20(14)13-8-4-3-7-12(13)19/h1-8H,9H2,(H,22,23).
What are the key properties of 3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 376.18 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-(2-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67492733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).