[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C30H31FN4O3 — CID 67891945

About [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 67891945) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 67891945
• Molecular Formula: C30H31FN4O3
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.24
• IUPAC Name: [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: Cc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(O)(c5ccc(F)cc5)CC3)CCO4)cc2[nH]1
• InChI: InChI=1S/C30H31FN4O3/c1-19-15-22(21-3-8-26-27(17-21)33-20(2)32-26)16-23-18-35(13-14-38-28(19)23)29(36)34-11-9-30(37,10-12-34)24-4-6-25(31)7-5-24/h3-8,15-17,37H,9-14,18H2,1-2H3,(H,32,33)
• InChIKey: RJHFPOBNMHZKPO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 67891945) is [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(O)(c5ccc(F)cc5)CC3)CCO4)cc2[nH]1.

What is the InChIKey of [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is RJHFPOBNMHZKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-19-15-22(21-3-8-26-27(17-21)33-20(2)32-26)16-23-18-35(13-14-38-28(19)23)29(36)34-11-9-30(37,10-12-34)24-4-6-25(31)7-5-24/h3-8,15-17,37H,9-14,18H2,1-2H3,(H,32,33).

What are the key properties of [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 514.60 g/mol, XLogP of 5.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 67891945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).