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

C19H17BrFNO3 — CID 46797050

IUPAC[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1F)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H17BrFNO3/c1-12(25-19(24)16-10-15(20)6-7-17(16)21)18(23)22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10,12H,8-9,11H2,1H3
InChIKeyGXBFAQWTSLTOBN-UHFFFAOYSA-N
MW406.25 g/mol
LogP3.72
Rot. Bonds3

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

[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate (PubChem CID 46797050) has the molecular formula C19H17BrFNO3 and a molecular weight of 406.25 g/mol. Its IUPAC name is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
PubChem CID46797050
Molecular FormulaC19H17BrFNO3
Molecular Weight406.25 g/mol
Exact Mass405.04
IUPAC Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1F)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H17BrFNO3/c1-12(25-19(24)16-10-15(20)6-7-17(16)21)18(23)22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10,12H,8-9,11H2,1H3
InChIKeyGXBFAQWTSLTOBN-UHFFFAOYSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664057
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7787541
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803650
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844438
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 7716856
(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2409125
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 46527957
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7694806
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate
CID 35963918

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate (CID 46797050) is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate is CC(OC(=O)c1cc(Br)ccc1F)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate?
The InChIKey is GXBFAQWTSLTOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO3/c1-12(25-19(24)16-10-15(20)6-7-17(16)21)18(23)22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate?
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate has a molecular weight of 406.25 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 46797050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).