[4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C26H29FN4O2 — CID 67892004

About [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 67892004) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 67892004
• Molecular Formula: C26H29FN4O2
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.23
• IUPAC Name: [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: Cc1cc(-c2ccc(-c3ncc[nH]3)cc2)cc2c1OCCN(C(=O)N1CCC(CF)CC1)C2
• InChI: InChI=1S/C26H29FN4O2/c1-18-14-22(20-2-4-21(5-3-20)25-28-8-9-29-25)15-23-17-31(12-13-33-24(18)23)26(32)30-10-6-19(16-27)7-11-30/h2-5,8-9,14-15,19H,6-7,10-13,16-17H2,1H3,(H,28,29)
• InChIKey: RXDSASMEGGWZTJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 67892004) is [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1cc(-c2ccc(-c3ncc[nH]3)cc2)cc2c1OCCN(C(=O)N1CCC(CF)CC1)C2.

What is the InChIKey of [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is RXDSASMEGGWZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-18-14-22(20-2-4-21(5-3-20)25-28-8-9-29-25)15-23-17-31(12-13-33-24(18)23)26(32)30-10-6-19(16-27)7-11-30/h2-5,8-9,14-15,19H,6-7,10-13,16-17H2,1H3,(H,28,29).

What are the key properties of [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

[4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 448.54 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 67892004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).