methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate

C26H21FN6O6 — CID 175682825

About methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate

methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate (PubChem CID 175682825) has the molecular formula C26H21FN6O6 and a molecular weight of 532.49 g/mol. Its IUPAC name is methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
• PubChem CID: 175682825
• Molecular Formula: C26H21FN6O6
• Molecular Weight: 532.49 g/mol
• Exact Mass: 532.15
• IUPAC Name: methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
• SMILES: COC(=O)N1CC(c2nc(-c3cc(NC(=O)c4cnc(-c5ccc6c(c5)NC(=O)C6)o4)c(C)cc3F)no2)C1
• InChI: InChI=1S/C26H21FN6O6/c1-12-5-17(27)16(22-31-25(39-32-22)15-10-33(11-15)26(36)37-2)8-18(12)30-23(35)20-9-28-24(38-20)14-4-3-13-7-21(34)29-19(13)6-14/h3-6,8-9,15H,7,10-11H2,1-2H3,(H,29,34)(H,30,35)
• InChIKey: OCAHAULUEGPYED-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 152.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate?

The IUPAC name of methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate (CID 175682825) is methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate.

What is the SMILES notation for methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate?

The canonical SMILES for methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate is COC(=O)N1CC(c2nc(-c3cc(NC(=O)c4cnc(-c5ccc6c(c5)NC(=O)C6)o4)c(C)cc3F)no2)C1.

What is the InChIKey of methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate?

The InChIKey is OCAHAULUEGPYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O6/c1-12-5-17(27)16(22-31-25(39-32-22)15-10-33(11-15)26(36)37-2)8-18(12)30-23(35)20-9-28-24(38-20)14-4-3-13-7-21(34)29-19(13)6-14/h3-6,8-9,15H,7,10-11H2,1-2H3,(H,29,34)(H,30,35).

What are the key properties of methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate?

methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate has a molecular weight of 532.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[2-fluoro-4-methyl-5-[[2-(2-oxo-1,3-dihydroindol-6-yl)-1,3-oxazole-5-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 175682825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).