tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate

C26H32FIN4O4S — CID 69073703

About tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 69073703) has the molecular formula C26H32FIN4O4S and a molecular weight of 642.54 g/mol. Its IUPAC name is tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
• PubChem CID: 69073703
• Molecular Formula: C26H32FIN4O4S
• Molecular Weight: 642.54 g/mol
• Exact Mass: 642.12
• IUPAC Name: tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
• SMILES: CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NCC3CN(C(=O)OC(C)(C)C)C3)c2C1
• InChI: InChI=1S/C26H32FIN4O4S/c1-25(2,3)36-24(35)32-11-14(12-32)10-29-21(33)19-16-9-26(4,5)13-30-22(34)20(16)37-23(19)31-18-7-6-15(28)8-17(18)27/h6-8,14,31H,9-13H2,1-5H3,(H,29,33)(H,30,34)
• InChIKey: FQRPYQCUQVAUKB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate (CID 69073703) is tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate is CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NCC3CN(C(=O)OC(C)(C)C)C3)c2C1.

What is the InChIKey of tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?

The InChIKey is FQRPYQCUQVAUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FIN4O4S/c1-25(2,3)36-24(35)32-11-14(12-32)10-29-21(33)19-16-9-26(4,5)13-30-22(34)20(16)37-23(19)31-18-7-6-15(28)8-17(18)27/h6-8,14,31H,9-13H2,1-5H3,(H,29,33)(H,30,34).

What are the key properties of tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 642.54 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 69073703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).