1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide

C23H26FIN4O3S — CID 69067831

About 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide

1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide (PubChem CID 69067831) has the molecular formula C23H26FIN4O3S and a molecular weight of 584.46 g/mol. Its IUPAC name is 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide
• PubChem CID: 69067831
• Molecular Formula: C23H26FIN4O3S
• Molecular Weight: 584.46 g/mol
• Exact Mass: 584.08
• IUPAC Name: 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide
• SMILES: CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N3CCCC(C(N)=O)C3)c2C1
• InChI: InChI=1S/C23H26FIN4O3S/c1-23(2)9-14-17(22(32)29-7-3-4-12(10-29)19(26)30)21(33-18(14)20(31)27-11-23)28-16-6-5-13(25)8-15(16)24/h5-6,8,12,28H,3-4,7,9-11H2,1-2H3,(H2,26,30)(H,27,31)
• InChIKey: SDCXKQCBAJYRSW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.46
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide?

The IUPAC name of 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide (CID 69067831) is 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide is CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N3CCCC(C(N)=O)C3)c2C1.

What is the InChIKey of 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide?

The InChIKey is SDCXKQCBAJYRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FIN4O3S/c1-23(2)9-14-17(22(32)29-7-3-4-12(10-29)19(26)30)21(33-18(14)20(31)27-11-23)28-16-6-5-13(25)8-15(16)24/h5-6,8,12,28H,3-4,7,9-11H2,1-2H3,(H2,26,30)(H,27,31).

What are the key properties of 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide?

1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide has a molecular weight of 584.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 69067831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).