3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one

C26H31BrN2O3S — CID 14896350

About 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one

3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 14896350) has the molecular formula C26H31BrN2O3S and a molecular weight of 531.52 g/mol. Its IUPAC name is 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

• Compound Name: 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
• PubChem CID: 14896350
• Molecular Formula: C26H31BrN2O3S
• Molecular Weight: 531.52 g/mol
• Exact Mass: 530.12
• IUPAC Name: 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
• SMILES: COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1csc3ccc(Br)cc13)CC2
• InChI: InChI=1S/C26H31BrN2O3S/c1-28(11-7-19-17-33-25-6-5-21(27)16-22(19)25)9-4-10-29-12-8-18-13-23(31-2)24(32-3)14-20(18)15-26(29)30/h5-6,13-14,16-17H,4,7-12,15H2,1-3H3
• InChIKey: RNSQYRRGVWKAGB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?

The IUPAC name of 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (CID 14896350) is 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.

What is the SMILES notation for 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?

The canonical SMILES for 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1csc3ccc(Br)cc13)CC2.

What is the InChIKey of 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?

The InChIKey is RNSQYRRGVWKAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O3S/c1-28(11-7-19-17-33-25-6-5-21(27)16-22(19)25)9-4-10-29-12-8-18-13-23(31-2)24(32-3)14-20(18)15-26(29)30/h5-6,13-14,16-17H,4,7-12,15H2,1-3H3.

What are the key properties of 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?

3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 531.52 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 14896350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).