8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane

C13H15BrFNO — CID 176951249

IUPAC8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane
SMILESCC.COc1c(F)cc(Br)c2cncc(C)c12
InChIInChI=1S/C11H9BrFNO.C2H6/c1-6-4-14-5-7-8(12)3-9(13)11(15-2)10(6)7;1-2/h3-5H,1-2H3;1-2H3
InChIKeyQGGDBDFROWWZPL-UHFFFAOYSA-N
MW300.17 g/mol
LogP4.48
Rot. Bonds1

About 8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane

8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane (PubChem CID 176951249) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane.

Molecular Properties

Compound Name8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane
PubChem CID176951249
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane
SMILESCC.COc1c(F)cc(Br)c2cncc(C)c12
InChIInChI=1S/C11H9BrFNO.C2H6/c1-6-4-14-5-7-8(12)3-9(13)11(15-2)10(6)7;1-2/h3-5H,1-2H3;1-2H3
InChIKeyQGGDBDFROWWZPL-UHFFFAOYSA-N
XLogP4.48
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane?
The IUPAC name of 8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane (CID 176951249) is 8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane.
What is the SMILES notation for 8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane?
The canonical SMILES for 8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane is CC.COc1c(F)cc(Br)c2cncc(C)c12.
What is the InChIKey of 8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane?
The InChIKey is QGGDBDFROWWZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO.C2H6/c1-6-4-14-5-7-8(12)3-9(13)11(15-2)10(6)7;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of 8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane?
8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane has a molecular weight of 300.17 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-fluoro-5-methoxy-4-methylisoquinoline;ethane is sourced from PubChem (CID 176951249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).