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

C23H15FN2O2 — CID 89478766

IUPAC3-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole
SMILESCOc1cc(F)ccc1-c1noc2c(-c3cncc4ccccc34)cccc12
InChIInChI=1S/C23H15FN2O2/c1-27-21-11-15(24)9-10-18(21)22-19-8-4-7-17(23(19)28-26-22)20-13-25-12-14-5-2-3-6-16(14)20/h2-13H,1H3
InChIKeyPUVRZTDQKYCGBF-UHFFFAOYSA-N
MW370.38 g/mol
LogP5.86
Rot. Bonds3

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

3-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole (PubChem CID 89478766) has the molecular formula C23H15FN2O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole
PubChem CID89478766
Molecular FormulaC23H15FN2O2
Molecular Weight370.38 g/mol
Exact Mass370.11
IUPAC Name3-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole
SMILESCOc1cc(F)ccc1-c1noc2c(-c3cncc4ccccc34)cccc12
InChIInChI=1S/C23H15FN2O2/c1-27-21-11-15(24)9-10-18(21)22-19-8-4-7-17(23(19)28-26-22)20-13-25-12-14-5-2-3-6-16(14)20/h2-13H,1H3
InChIKeyPUVRZTDQKYCGBF-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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Related Compounds

7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
5-Methoxy-3-pyridin-4-ylbenzo[f][1,2]benzoxazole-4,9-dione
CID 60165531
7-(4-Methoxybenzyl)-6-phenyl-5,4-e]isoindole
CID 54613109
US9828369, Example 39
CID 118916583
7-[(3,5-Dimethoxyphenyl)methyl]pyrrolo[3,4-g][1,2]benzoxazole
CID 165416409
4-(4-Methoxyphenyl)-5-quinolin-4-yl-1,2-oxazole
CID 177659031
4-(2,3-Dihydro-1-benzofuran-5-yl)-5-(2-methylquinolin-4-yl)-1,2-oxazole
CID 177659822
4-(2,3-Dihydro-1-benzofuran-5-yl)-5-quinolin-4-yl-1,2-oxazole
CID 177660664
4-(3-Methoxyphenyl)-5-quinolin-4-yl-1,2-oxazole
CID 177660902
4-(3-Methoxyphenyl)-5-(2-methylquinolin-4-yl)-1,2-oxazole
CID 177660953
4-(2-Methoxyphenyl)-5-(2-methylquinolin-4-yl)-1,2-oxazole
CID 177660959

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole?
The IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole (CID 89478766) is 3-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole.
What is the SMILES notation for 3-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole?
The canonical SMILES for 3-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole is COc1cc(F)ccc1-c1noc2c(-c3cncc4ccccc34)cccc12.
What is the InChIKey of 3-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole?
The InChIKey is PUVRZTDQKYCGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O2/c1-27-21-11-15(24)9-10-18(21)22-19-8-4-7-17(23(19)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-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole?
3-(4-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-(4-fluoro-2-methoxyphenyl)-7-isoquinolin-4-yl-1,2-benzoxazole is sourced from PubChem (CID 89478766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).