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

C30H34N4O2 — CID 123732710

About [9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone

[9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone (PubChem CID 123732710) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is [9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone
• PubChem CID: 123732710
• Molecular Formula: C30H34N4O2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.27
• IUPAC Name: [9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone
• SMILES: Cc1nc2c([nH]1)CCC(c1cc(C)c3c(c1)CN(C(=O)N1CCCC(c4ccccc4)C1)CCO3)=C2
• InChI: InChI=1S/C30H34N4O2/c1-20-15-25(23-10-11-27-28(17-23)32-21(2)31-27)16-26-19-34(13-14-36-29(20)26)30(35)33-12-6-9-24(18-33)22-7-4-3-5-8-22/h3-5,7-8,15-17,24H,6,9-14,18-19H2,1-2H3,(H,31,32)
• InChIKey: JOSFNODYALUDDE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone (CID 123732710) is [9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone.

What is the SMILES notation for [9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone?

The canonical SMILES for [9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone is Cc1nc2c([nH]1)CCC(c1cc(C)c3c(c1)CN(C(=O)N1CCCC(c4ccccc4)C1)CCO3)=C2.

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

The InChIKey is JOSFNODYALUDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-20-15-25(23-10-11-27-28(17-23)32-21(2)31-27)16-26-19-34(13-14-36-29(20)26)30(35)33-12-6-9-24(18-33)22-7-4-3-5-8-22/h3-5,7-8,15-17,24H,6,9-14,18-19H2,1-2H3,(H,31,32).

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

[9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone has a molecular weight of 482.63 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [9-methyl-7-(2-methyl-6,7-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 123732710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).