5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide

C26H20Cl4N2O4 — CID 58176426

About 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide

5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide (PubChem CID 58176426) has the molecular formula C26H20Cl4N2O4 and a molecular weight of 566.27 g/mol. Its IUPAC name is 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide
• PubChem CID: 58176426
• Molecular Formula: C26H20Cl4N2O4
• Molecular Weight: 566.27 g/mol
• Exact Mass: 564.02
• IUPAC Name: 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide
• SMILES: COCCOc1ccc(Cl)cc1C(=O)N[C@@H]1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2CC1=O
• InChI: InChI=1S/C26H20Cl4N2O4/c1-35-8-9-36-22-7-6-15(27)11-18(22)26(34)32-25-21(33)10-14-4-2-3-5-17(14)24(31-25)23-19(29)12-16(28)13-20(23)30/h2-7,11-13,25H,8-10H2,1H3,(H,32,34)/t25-/m0/s1
• InChIKey: BMGMROILBGYPNY-VWLOTQADSA-N
• XLogP: 6.04
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.27
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide?

The IUPAC name of 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide (CID 58176426) is 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide.

What is the SMILES notation for 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide?

The canonical SMILES for 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide is COCCOc1ccc(Cl)cc1C(=O)N[C@@H]1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2CC1=O.

What is the InChIKey of 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide?

The InChIKey is BMGMROILBGYPNY-VWLOTQADSA-N. The full InChI is InChI=1S/C26H20Cl4N2O4/c1-35-8-9-36-22-7-6-15(27)11-18(22)26(34)32-25-21(33)10-14-4-2-3-5-17(14)24(31-25)23-19(29)12-16(28)13-20(23)30/h2-7,11-13,25H,8-10H2,1H3,(H,32,34)/t25-/m0/s1.

What are the key properties of 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide?

5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide has a molecular weight of 566.27 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide is sourced from PubChem (CID 58176426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).