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

C20H19FN2O — CID 58077087

IUPAC5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cc(F)cc(CC2CCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C20H19FN2O/c1-13-8-15(11-16(21)9-13)10-14-5-6-19-18(12-14)23-20(24-19)17-4-2-3-7-22-17/h2-4,7-9,11,14H,5-6,10,12H2,1H3
InChIKeyHBMKQVWLDXAOGN-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.53
Rot. Bonds3

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

5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 58077087) has the molecular formula C20H19FN2O and a molecular weight of 322.38 g/mol. Its IUPAC name is 5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID58077087
Molecular FormulaC20H19FN2O
Molecular Weight322.38 g/mol
Exact Mass322.15
IUPAC Name5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cc(F)cc(CC2CCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C20H19FN2O/c1-13-8-15(11-16(21)9-13)10-14-5-6-19-18(12-14)23-20(24-19)17-4-2-3-7-22-17/h2-4,7-9,11,14H,5-6,10,12H2,1H3
InChIKeyHBMKQVWLDXAOGN-UHFFFAOYSA-N
XLogP4.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.53
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)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 58077087) is 5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole is Cc1cc(F)cc(CC2CCc3oc(-c4ccccn4)nc3C2)c1.
What is the InChIKey of 5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is HBMKQVWLDXAOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O/c1-13-8-15(11-16(21)9-13)10-14-5-6-19-18(12-14)23-20(24-19)17-4-2-3-7-22-17/h2-4,7-9,11,14H,5-6,10,12H2,1H3.
What are the key properties of 5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?
5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 322.38 g/mol, XLogP of 4.53, 3 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)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 58077087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).