[2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C29H28F2N4O2 — CID 67518347

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

[2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 67518347) has the molecular formula C29H28F2N4O2 and a molecular weight of 502.57 g/mol. Its IUPAC name is [2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: [2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 67518347
• Molecular Formula: C29H28F2N4O2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: [2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCCCC3c3cc(F)cc(F)c3)CCO4)cc2[nH]1
• InChI: InChI=1S/C29H28F2N4O2/c1-18-32-25-7-5-20(15-26(25)33-18)19-6-8-28-22(12-19)17-34(10-11-37-28)29(36)35-9-3-2-4-27(35)21-13-23(30)16-24(31)14-21/h5-8,12-16,27H,2-4,9-11,17H2,1H3,(H,32,33)
• InChIKey: ZDCCCTLBGQDANO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 67518347) is [2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

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

The canonical SMILES for [2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCCCC3c3cc(F)cc(F)c3)CCO4)cc2[nH]1.

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

The InChIKey is ZDCCCTLBGQDANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O2/c1-18-32-25-7-5-20(15-26(25)33-18)19-6-8-28-22(12-19)17-34(10-11-37-28)29(36)35-9-3-2-4-27(35)21-13-23(30)16-24(31)14-21/h5-8,12-16,27H,2-4,9-11,17H2,1H3,(H,32,33).

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

[2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 502.57 g/mol, XLogP of 6.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 67518347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).