3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole

C23H15FN2O2 — CID 89478846

IUPAC3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole
SMILESCOc1ccc(F)cc1-c1noc2c(-c3cncc4ccccc34)cccc12
InChIInChI=1S/C23H15FN2O2/c1-27-21-10-9-15(24)11-19(21)22-18-8-4-7-17(23(18)28-26-22)20-13-25-12-14-5-2-3-6-16(14)20/h2-13H,1H3
InChIKeyJFBUBIVYKODJES-UHFFFAOYSA-N
MW370.38 g/mol
LogP5.86
Rot. Bonds3

About 3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole

3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole (PubChem CID 89478846) has the molecular formula C23H15FN2O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole
PubChem CID89478846
Molecular FormulaC23H15FN2O2
Molecular Weight370.38 g/mol
Exact Mass370.11
IUPAC Name3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole
SMILESCOc1ccc(F)cc1-c1noc2c(-c3cncc4ccccc34)cccc12
InChIInChI=1S/C23H15FN2O2/c1-27-21-10-9-15(24)11-19(21)22-18-8-4-7-17(23(18)28-26-22)20-13-25-12-14-5-2-3-6-16(14)20/h2-13H,1H3
InChIKeyJFBUBIVYKODJES-UHFFFAOYSA-N
XLogP5.86
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.38
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole?
The IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole (CID 89478846) is 3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole.
What is the SMILES notation for 3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole?
The canonical SMILES for 3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole is COc1ccc(F)cc1-c1noc2c(-c3cncc4ccccc34)cccc12.
What is the InChIKey of 3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole?
The InChIKey is JFBUBIVYKODJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O2/c1-27-21-10-9-15(24)11-19(21)22-18-8-4-7-17(23(18)28-26-22)20-13-25-12-14-5-2-3-6-16(14)20/h2-13H,1H3.
What are the key properties of 3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole?
3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole has a molecular weight of 370.38 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole is sourced from PubChem (CID 89478846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).