1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone

C26H20F3N3O3 — CID 46940881

About 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone

1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone (PubChem CID 46940881) has the molecular formula C26H20F3N3O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone
• PubChem CID: 46940881
• Molecular Formula: C26H20F3N3O3
• Molecular Weight: 479.46 g/mol
• Exact Mass: 479.15
• IUPAC Name: 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone
• SMILES: Cc1cc(C(=O)C(F)(F)F)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
• InChI: InChI=1S/C26H20F3N3O3/c1-15-10-18(24(33)26(27,28)29)2-5-20(15)25(34)32-8-9-35-23-7-4-16(11-19(23)13-32)17-3-6-21-22(12-17)31-14-30-21/h2-7,10-12,14H,8-9,13H2,1H3,(H,30,31)
• InChIKey: PKBJYJSQQDBPJT-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone (CID 46940881) is 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone is Cc1cc(C(=O)C(F)(F)F)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1.

What is the InChIKey of 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone?

The InChIKey is PKBJYJSQQDBPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3/c1-15-10-18(24(33)26(27,28)29)2-5-20(15)25(34)32-8-9-35-23-7-4-16(11-19(23)13-32)17-3-6-21-22(12-17)31-14-30-21/h2-7,10-12,14H,8-9,13H2,1H3,(H,30,31).

What are the key properties of 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone?

1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone has a molecular weight of 479.46 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 46940881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).