1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone

C33H36FN3O3 — CID 91413538

About 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone

1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone (PubChem CID 91413538) has the molecular formula C33H36FN3O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
• PubChem CID: 91413538
• Molecular Formula: C33H36FN3O3
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.27
• IUPAC Name: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
• SMILES: Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(CC(=O)N3CCC(O)(c5ccc(F)cc5)CC3)CCO4)cc2[nH]1
• InChI: InChI=1S/C33H36FN3O3/c1-21-17-26-18-24(25-3-9-29-30(19-25)36-22(2)35-29)4-10-31(26)40-16-11-23(21)20-32(38)37-14-12-33(39,13-15-37)27-5-7-28(34)8-6-27/h3-10,18-19,21,23,39H,11-17,20H2,1-2H3,(H,35,36)
• InChIKey: HIPIEZHJGXSDGI-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone?

The IUPAC name of 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone (CID 91413538) is 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone.

What is the SMILES notation for 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone?

The canonical SMILES for 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone is Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(CC(=O)N3CCC(O)(c5ccc(F)cc5)CC3)CCO4)cc2[nH]1.

What is the InChIKey of 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone?

The InChIKey is HIPIEZHJGXSDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O3/c1-21-17-26-18-24(25-3-9-29-30(19-25)36-22(2)35-29)4-10-31(26)40-16-11-23(21)20-32(38)37-14-12-33(39,13-15-37)27-5-7-28(34)8-6-27/h3-10,18-19,21,23,39H,11-17,20H2,1-2H3,(H,35,36).

What are the key properties of 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone?

1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone has a molecular weight of 541.67 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone is sourced from PubChem (CID 91413538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).