5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole

C20H19FN2O — CID 58076950

IUPAC5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cc(F)cc(C2Cc3nc(-c4ccccn4)oc3C(C)C2)c1
InChIInChI=1S/C20H19FN2O/c1-12-7-14(10-16(21)8-12)15-9-13(2)19-18(11-15)23-20(24-19)17-5-3-4-6-22-17/h3-8,10,13,15H,9,11H2,1-2H3
InChIKeyVSGDWZIEKPJDLE-UHFFFAOYSA-N
MW322.38 g/mol
LogP5.02
Rot. Bonds2

About 5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole

5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 58076950) has the molecular formula C20H19FN2O and a molecular weight of 322.38 g/mol. Its IUPAC name is 5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID58076950
Molecular FormulaC20H19FN2O
Molecular Weight322.38 g/mol
Exact Mass322.15
IUPAC Name5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cc(F)cc(C2Cc3nc(-c4ccccn4)oc3C(C)C2)c1
InChIInChI=1S/C20H19FN2O/c1-12-7-14(10-16(21)8-12)15-9-13(2)19-18(11-15)23-20(24-19)17-5-3-4-6-22-17/h3-8,10,13,15H,9,11H2,1-2H3
InChIKeyVSGDWZIEKPJDLE-UHFFFAOYSA-N
XLogP5.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 58076950) is 5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole is Cc1cc(F)cc(C2Cc3nc(-c4ccccn4)oc3C(C)C2)c1.
What is the InChIKey of 5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is VSGDWZIEKPJDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O/c1-12-7-14(10-16(21)8-12)15-9-13(2)19-18(11-15)23-20(24-19)17-5-3-4-6-22-17/h3-8,10,13,15H,9,11H2,1-2H3.
What are the key properties of 5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 322.38 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-methylphenyl)-7-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 58076950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).