(5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C26H27BrN4O2 — CID 91512143

About (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 91512143) has the molecular formula C26H27BrN4O2 and a molecular weight of 507.43 g/mol. Its IUPAC name is (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 91512143
• Molecular Formula: C26H27BrN4O2
• Molecular Weight: 507.43 g/mol
• Exact Mass: 506.13
• IUPAC Name: (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: CCC1CC(C)=C(Br)C(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)=N1
• InChI: InChI=1S/C26H27BrN4O2/c1-4-20-11-15(2)24(27)25(30-20)26(32)31-9-10-33-23-8-6-17(12-19(23)14-31)18-5-7-21-22(13-18)29-16(3)28-21/h5-8,12-13,20H,4,9-11,14H2,1-3H3,(H,28,29)
• InChIKey: ZSWRXDDRZQWGGI-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 70.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 91512143) is (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCC1CC(C)=C(Br)C(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)=N1.

What is the InChIKey of (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is ZSWRXDDRZQWGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O2/c1-4-20-11-15(2)24(27)25(30-20)26(32)31-9-10-33-23-8-6-17(12-19(23)14-31)18-5-7-21-22(13-18)29-16(3)28-21/h5-8,12-13,20H,4,9-11,14H2,1-3H3,(H,28,29).

What are the key properties of (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

(5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 507.43 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 91512143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).