3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

C26H35ClN2O6 — CID 13319943

About 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (PubChem CID 13319943) has the molecular formula C26H35ClN2O6 and a molecular weight of 507.03 g/mol. Its IUPAC name is 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
• PubChem CID: 13319943
• Molecular Formula: C26H35ClN2O6
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.22
• IUPAC Name: 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
• SMILES: COc1ccc(C(=O)CN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC.Cl
• InChI: InChI=1S/C26H34N2O6.ClH/c1-27(17-21(29)19-7-8-22(31-2)23(14-19)32-3)10-6-11-28-12-9-18-13-24(33-4)25(34-5)15-20(18)16-26(28)30;/h7-8,13-15H,6,9-12,16-17H2,1-5H3;1H
• InChIKey: YSTMEEWARFHSIU-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

The IUPAC name of 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (CID 13319943) is 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.

What is the SMILES notation for 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

The canonical SMILES for 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is COc1ccc(C(=O)CN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC.Cl.

What is the InChIKey of 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

The InChIKey is YSTMEEWARFHSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6.ClH/c1-27(17-21(29)19-7-8-22(31-2)23(14-19)32-3)10-6-11-28-12-9-18-13-24(33-4)25(34-5)15-20(18)16-26(28)30;/h7-8,13-15H,6,9-12,16-17H2,1-5H3;1H.

What are the key properties of 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride has a molecular weight of 507.03 g/mol, XLogP of 3.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is sourced from PubChem (CID 13319943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).