1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid

C26H27F2N4O5+ — CID 123505514

About 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid

1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid (PubChem CID 123505514) has the molecular formula C26H27F2N4O5+ and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid
• PubChem CID: 123505514
• Molecular Formula: C26H27F2N4O5+
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.19
• IUPAC Name: 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid
• SMILES: COC(=O)c1cc(F)cc2c1C(=O)C(c1ncnn1C)C(c1ccc(F)cc1)C[N+]2(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C26H26F2N4O5/c1-26(2,3)32(25(35)36)12-18(14-6-8-15(27)9-7-14)21(23-29-13-30-31(23)4)22(33)20-17(24(34)37-5)10-16(28)11-19(20)32/h6-11,13,18,21H,12H2,1-5H3/p+1
• InChIKey: IVLFFTWSSOGQDB-UHFFFAOYSA-O
• XLogP: 4.43
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid?

The IUPAC name of 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid (CID 123505514) is 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid.

What is the SMILES notation for 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid?

The canonical SMILES for 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid is COC(=O)c1cc(F)cc2c1C(=O)C(c1ncnn1C)C(c1ccc(F)cc1)C[N+]2(C(=O)O)C(C)(C)C.

What is the InChIKey of 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid?

The InChIKey is IVLFFTWSSOGQDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26F2N4O5/c1-26(2,3)32(25(35)36)12-18(14-6-8-15(27)9-7-14)21(23-29-13-30-31(23)4)22(33)20-17(24(34)37-5)10-16(28)11-19(20)32/h6-11,13,18,21H,12H2,1-5H3/p+1.

What are the key properties of 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid?

1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid has a molecular weight of 513.52 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-8-fluoro-3-(4-fluorophenyl)-6-methoxycarbonyl-4-(2-methyl-1,2,4-triazol-3-yl)-5-oxo-3,4-dihydro-2H-1-benzazepin-1-ium-1-carboxylic acid is sourced from PubChem (CID 123505514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).