1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one

C29H38N2O2 — CID 169212749

About 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one

1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 169212749) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

• Compound Name: 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one
• PubChem CID: 169212749
• Molecular Formula: C29H38N2O2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.29
• IUPAC Name: 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one
• SMILES: CCC(CC(C)(C)N1CCC2(CC1)OCc1ccccc12)N1C(=O)CCCc2ccccc21
• InChI: InChI=1S/C29H38N2O2/c1-4-24(31-26-14-8-6-10-22(26)12-9-15-27(31)32)20-28(2,3)30-18-16-29(17-19-30)25-13-7-5-11-23(25)21-33-29/h5-8,10-11,13-14,24H,4,9,12,15-21H2,1-3H3
• InChIKey: LBBFFPVWPFLWTE-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one?

The IUPAC name of 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 169212749) is 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one.

What is the SMILES notation for 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one?

The canonical SMILES for 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one is CCC(CC(C)(C)N1CCC2(CC1)OCc1ccccc12)N1C(=O)CCCc2ccccc21.

What is the InChIKey of 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one?

The InChIKey is LBBFFPVWPFLWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-4-24(31-26-14-8-6-10-22(26)12-9-15-27(31)32)20-28(2,3)30-18-16-29(17-19-30)25-13-7-5-11-23(25)21-33-29/h5-8,10-11,13-14,24H,4,9,12,15-21H2,1-3H3.

What are the key properties of 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one?

1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 446.64 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methyl-5-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylhexan-3-yl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 169212749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).