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

C26H36ClN3O6 — CID 86739859

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

3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride (PubChem CID 86739859) has the molecular formula C26H36ClN3O6 and a molecular weight of 522.04 g/mol. Its IUPAC name is 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
• PubChem CID: 86739859
• Molecular Formula: C26H36ClN3O6
• Molecular Weight: 522.04 g/mol
• Exact Mass: 521.23
• IUPAC Name: 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
• SMILES: COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C(=NO)C2=O)cc1OC.Cl
• InChI: InChI=1S/C26H35N3O6.ClH/c1-28(13-9-18-7-8-21(32-2)22(15-18)33-3)11-6-12-29-14-10-19-16-23(34-4)24(35-5)17-20(19)25(27-31)26(29)30;/h7-8,15-17,31H,6,9-14H2,1-5H3;1H
• InChIKey: KHSGWWWANBZOMF-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 93.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.04
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride (CID 86739859) is 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride.

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

The canonical SMILES for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride is COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C(=NO)C2=O)cc1OC.Cl.

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

The InChIKey is KHSGWWWANBZOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6.ClH/c1-28(13-9-18-7-8-21(32-2)22(15-18)33-3)11-6-12-29-14-10-19-16-23(34-4)24(35-5)17-20(19)25(27-31)26(29)30;/h7-8,15-17,31H,6,9-14H2,1-5H3;1H.

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

3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride has a molecular weight of 522.04 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride is sourced from PubChem (CID 86739859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).