[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate

C18H15BrFNO3 — CID 8803650

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1cc(Br)ccc1F
InChIInChI=1S/C18H15BrFNO3/c19-14-5-6-16(20)15(9-14)18(23)24-11-17(22)21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2
InChIKeyLPRNTUJIERMCIQ-UHFFFAOYSA-N
MW392.22 g/mol
LogP3.33
Rot. Bonds3

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate (PubChem CID 8803650) has the molecular formula C18H15BrFNO3 and a molecular weight of 392.22 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
PubChem CID8803650
Molecular FormulaC18H15BrFNO3
Molecular Weight392.22 g/mol
Exact Mass391.02
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1cc(Br)ccc1F
InChIInChI=1S/C18H15BrFNO3/c19-14-5-6-16(20)15(9-14)18(23)24-11-17(22)21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2
InChIKeyLPRNTUJIERMCIQ-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate with MolForge

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Related Compounds

[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 46797050
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 36791037
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-fluoropyridine-3-carboxylate
CID 75512948
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate
CID 7382445
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194015
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505047
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706321
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786641
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate
CID 30688378
ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 55339040

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate (CID 8803650) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate is O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(Br)ccc1F.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is LPRNTUJIERMCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO3/c19-14-5-6-16(20)15(9-14)18(23)24-11-17(22)21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 392.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 8803650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).