1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride

C27H27ClNO3- — CID 53313539

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride (PubChem CID 53313539) has the molecular formula C27H27ClNO3- and a molecular weight of 448.97 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride
• PubChem CID: 53313539
• Molecular Formula: C27H27ClNO3-
• Molecular Weight: 448.97 g/mol
• Exact Mass: 448.17
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride
• SMILES: O=C(CCN1CCc2ccccc2C(c2ccccc2)C1)c1ccc2c(c1)OCCO2.[Cl-]
• InChI: InChI=1S/C27H27NO3.ClH/c29-25(22-10-11-26-27(18-22)31-17-16-30-26)13-15-28-14-12-21-8-4-5-9-23(21)24(19-28)20-6-2-1-3-7-20;/h1-11,18,24H,12-17,19H2;1H/p-1
• InChIKey: FZLGVTADLYJLSK-UHFFFAOYSA-M
• XLogP: 1.72
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.97
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride (CID 53313539) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride is O=C(CCN1CCc2ccccc2C(c2ccccc2)C1)c1ccc2c(c1)OCCO2.[Cl-].

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride?

The InChIKey is FZLGVTADLYJLSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27NO3.ClH/c29-25(22-10-11-26-27(18-22)31-17-16-30-26)13-15-28-14-12-21-8-4-5-9-23(21)24(19-28)20-6-2-1-3-7-20;/h1-11,18,24H,12-17,19H2;1H/p-1.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride has a molecular weight of 448.97 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride is sourced from PubChem (CID 53313539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).