(3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C30H30N4O2 — CID 123987151

About (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 123987151) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 123987151
• Molecular Formula: C30H30N4O2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.24
• IUPAC Name: (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-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)N3C5CCC3c3c(C)cccc35)CCO4)cc2[nH]1
• InChI: InChI=1S/C30H30N4O2/c1-17-5-4-6-23-26-9-10-27(28(17)23)34(26)30(35)33-11-12-36-29-18(2)13-21(14-22(29)16-33)20-7-8-24-25(15-20)32-19(3)31-24/h4-8,13-15,26-27H,9-12,16H2,1-3H3,(H,31,32)
• InChIKey: BKHCAUHZTCWSFZ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 123987151) is (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-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 (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-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)N3C5CCC3c3c(C)cccc35)CCO4)cc2[nH]1.

What is the InChIKey of (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is BKHCAUHZTCWSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-17-5-4-6-23-26-9-10-27(28(17)23)34(26)30(35)33-11-12-36-29-18(2)13-21(14-22(29)16-33)20-7-8-24-25(15-20)32-19(3)31-24/h4-8,13-15,26-27H,9-12,16H2,1-3H3,(H,31,32).

What are the key properties of (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

(3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-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 478.60 g/mol, XLogP of 6.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-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 123987151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).