7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C51H51FN6O4 — CID 159312962

About 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 159312962) has the molecular formula C51H51FN6O4 and a molecular weight of 831.01 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

• Compound Name: 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• PubChem CID: 159312962
• Molecular Formula: C51H51FN6O4
• Molecular Weight: 831.01 g/mol
• Exact Mass: 830.40
• IUPAC Name: 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• SMILES: COc1cc(-c2noc3c2CCCC3Cc2ccc(C)cc2)ccc1-n1cnc(C)c1.COc1cc(-c2noc3c2CCCC3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H27N3O2.C25H24FN3O2/c1-17-7-9-19(10-8-17)13-21-5-4-6-22-25(28-31-26(21)22)20-11-12-23(24(14-20)30-3)29-15-18(2)27-16-29;1-16-14-29(15-27-16)22-11-8-18(13-23(22)30-2)24-21-5-3-4-19(25(21)31-28-24)12-17-6-9-20(26)10-7-17/h7-12,14-16,21H,4-6,13H2,1-3H3;6-11,13-15,19H,3-5,12H2,1-2H3
• InChIKey: LCTYOQQKTREVHU-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 106.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.01
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

The IUPAC name of 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 159312962) is 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

The canonical SMILES for 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is COc1cc(-c2noc3c2CCCC3Cc2ccc(C)cc2)ccc1-n1cnc(C)c1.COc1cc(-c2noc3c2CCCC3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

The InChIKey is LCTYOQQKTREVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2.C25H24FN3O2/c1-17-7-9-19(10-8-17)13-21-5-4-6-22-25(28-31-26(21)22)20-11-12-23(24(14-20)30-3)29-15-18(2)27-16-29;1-16-14-29(15-27-16)22-11-8-18(13-23(22)30-2)24-21-5-3-4-19(25(21)31-28-24)12-17-6-9-20(26)10-7-17/h7-12,14-16,21H,4-6,13H2,1-3H3;6-11,13-15,19H,3-5,12H2,1-2H3.

What are the key properties of 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 831.01 g/mol, XLogP of 11.46, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 159312962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).