1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one

C27H34N2O2 — CID 19108439

About 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one

1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one (PubChem CID 19108439) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
• PubChem CID: 19108439
• Molecular Formula: C27H34N2O2
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.26
• IUPAC Name: 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
• SMILES: CC(=O)N1CCCCc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc21
• InChI: InChI=1S/C27H34N2O2/c1-21(30)29-16-6-5-9-24-11-12-25(19-26(24)29)27(31)13-10-22-14-17-28(18-15-22)20-23-7-3-2-4-8-23/h2-4,7-8,11-12,19,22H,5-6,9-10,13-18,20H2,1H3
• InChIKey: DWBXGUMIELJSOX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one?

The IUPAC name of 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one (CID 19108439) is 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one.

What is the SMILES notation for 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one?

The canonical SMILES for 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one is CC(=O)N1CCCCc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc21.

What is the InChIKey of 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one?

The InChIKey is DWBXGUMIELJSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-21(30)29-16-6-5-9-24-11-12-25(19-26(24)29)27(31)13-10-22-14-17-28(18-15-22)20-23-7-3-2-4-8-23/h2-4,7-8,11-12,19,22H,5-6,9-10,13-18,20H2,1H3.

What are the key properties of 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one?

1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one has a molecular weight of 418.58 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one is sourced from PubChem (CID 19108439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).