1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone

C14H12BrFN2O2 — CID 75504807

IUPAC1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone
SMILESO=C(Cc1ccon1)N1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C14H12BrFN2O2/c15-12-1-2-13(16)11-8-18(5-3-10(11)12)14(19)7-9-4-6-20-17-9/h1-2,4,6H,3,5,7-8H2
InChIKeyLHXWEOSFWHBMAY-UHFFFAOYSA-N
MW339.16 g/mol
LogP2.70
Rot. Bonds2

About 1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone

1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone (PubChem CID 75504807) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone
PubChem CID75504807
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone
SMILESO=C(Cc1ccon1)N1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C14H12BrFN2O2/c15-12-1-2-13(16)11-8-18(5-3-10(11)12)14(19)7-9-4-6-20-17-9/h1-2,4,6H,3,5,7-8H2
InChIKeyLHXWEOSFWHBMAY-UHFFFAOYSA-N
XLogP2.70
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone?
The IUPAC name of 1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone (CID 75504807) is 1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone?
The canonical SMILES for 1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone is O=C(Cc1ccon1)N1CCc2c(Br)ccc(F)c2C1.
What is the InChIKey of 1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone?
The InChIKey is LHXWEOSFWHBMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c15-12-1-2-13(16)11-8-18(5-3-10(11)12)14(19)7-9-4-6-20-17-9/h1-2,4,6H,3,5,7-8H2.
What are the key properties of 1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone?
1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone has a molecular weight of 339.16 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2-oxazol-3-yl)ethanone is sourced from PubChem (CID 75504807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).