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

C₇₄H₆₅Cl₃FN₉O₄ — CID 161179776

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

6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 161179776) has the molecular formula C₇₄H₆₅Cl₃FN₉O₄ and a molecular weight of 1269.75 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

• Compound Name: 6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
• PubChem CID: 161179776
• Molecular Formula: C₇₄H₆₅Cl₃FN₉O₄
• Molecular Weight: 1269.75 g/mol
• Exact Mass: 1267.42
• IUPAC Name: 6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
• SMILES: Cc1cc(F)cc(C2Cc3oc(-c4ccccn4)nc3CC2C)c1.Cc1ccc(C2CCc3nc(-c4ccccn4)oc3C2)c(Cl)c1.Clc1ccccc1C1CCc2nc(-c3ccccn3)oc2C1.Clc1cccnc1C1CCc2nc(-c3ccccn3)oc2C1
• InChI: InChI=1S/C20H19FN2O.C19H17ClN2O.C18H15ClN2O.C17H14ClN3O/c1-12-7-14(10-15(21)8-12)16-11-19-18(9-13(16)2)23-20(24-19)17-5-3-4-6-22-17;1-12-5-7-14(15(20)10-12)13-6-8-16-18(11-13)23-19(22-16)17-4-2-3-9-21-17;19-14-6-2-1-5-13(14)12-8-9-15-17(11-12)22-18(21-15)16-7-3-4-10-20-16;18-12-4-3-9-20-16(12)11-6-7-13-15(10-11)22-17(21-13)14-5-1-2-8-19-14/h3-8,10,13,16H,9,11H2,1-2H3;2-5,7,9-10,13H,6,8,11H2,1H3;1-7,10,12H,8-9,11H2;1-5,8-9,11H,6-7,10H2
• InChIKey: USHFXWIRQHXTSN-UHFFFAOYSA-N
• XLogP: 18.39
• TPSA: 168.57 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.75
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?

The IUPAC name of 6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 161179776) is 6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole.

What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?

The canonical SMILES for 6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole is Cc1cc(F)cc(C2Cc3oc(-c4ccccn4)nc3CC2C)c1.Cc1ccc(C2CCc3nc(-c4ccccn4)oc3C2)c(Cl)c1.Clc1ccccc1C1CCc2nc(-c3ccccn3)oc2C1.Clc1cccnc1C1CCc2nc(-c3ccccn3)oc2C1.

What is the InChIKey of 6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?

The InChIKey is USHFXWIRQHXTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O.C19H17ClN2O.C18H15ClN2O.C17H14ClN3O/c1-12-7-14(10-15(21)8-12)16-11-19-18(9-13(16)2)23-20(24-19)17-5-3-4-6-22-17;1-12-5-7-14(15(20)10-12)13-6-8-16-18(11-13)23-19(22-16)17-4-2-3-9-21-17;19-14-6-2-1-5-13(14)12-8-9-15-17(11-12)22-18(21-15)16-7-3-4-10-20-16;18-12-4-3-9-20-16(12)11-6-7-13-15(10-11)22-17(21-13)14-5-1-2-8-19-14/h3-8,10,13,16H,9,11H2,1-2H3;2-5,7,9-10,13H,6,8,11H2,1H3;1-7,10,12H,8-9,11H2;1-5,8-9,11H,6-7,10H2.

What are the key properties of 6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole?

6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 1269.75 g/mol, XLogP of 18.39, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-methylphenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(2-chlorophenyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-chloro-2-pyridinyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-(3-fluoro-5-methylphenyl)-5-methyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 161179776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161179776 — identifiers, structure, computed properties (public domain)

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