7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

C29H37ClN2O3 — CID 70385457

About 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (PubChem CID 70385457) has the molecular formula C29H37ClN2O3 and a molecular weight of 497.08 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
• PubChem CID: 70385457
• Molecular Formula: C29H37ClN2O3
• Molecular Weight: 497.08 g/mol
• Exact Mass: 496.25
• IUPAC Name: 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
• SMILES: COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C(C)c1c(C)ccc3ccccc13)CC2.Cl
• InChI: InChI=1S/C29H36N2O3.ClH/c1-20-11-12-22-9-6-7-10-25(22)29(20)21(2)30(3)14-8-15-31-16-13-23-17-26(33-4)27(34-5)18-24(23)19-28(31)32;/h6-7,9-12,17-18,21H,8,13-16,19H2,1-5H3;1H
• InChIKey: CFAZQCKLVGZTEY-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.08
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

The IUPAC name of 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (CID 70385457) is 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.

What is the SMILES notation for 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

The canonical SMILES for 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C(C)c1c(C)ccc3ccccc13)CC2.Cl.

What is the InChIKey of 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

The InChIKey is CFAZQCKLVGZTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3.ClH/c1-20-11-12-22-9-6-7-10-25(22)29(20)21(2)30(3)14-8-15-31-16-13-23-17-26(33-4)27(34-5)18-24(23)19-28(31)32;/h6-7,9-12,17-18,21H,8,13-16,19H2,1-5H3;1H.

What are the key properties of 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride has a molecular weight of 497.08 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is sourced from PubChem (CID 70385457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).