methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

C26H29FN6O6 — CID 91387320

About methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (PubChem CID 91387320) has the molecular formula C26H29FN6O6 and a molecular weight of 540.55 g/mol. Its IUPAC name is methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
• PubChem CID: 91387320
• Molecular Formula: C26H29FN6O6
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.21
• IUPAC Name: methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
• SMILES: COC(=O)N1CCC2(CC1)C1=CCOCCN1C(=O)C(=O)C2C(=O)NCc1ccc(F)cc1-n1ncnc1C
• InChI: InChI=1S/C26H29FN6O6/c1-16-29-15-30-33(16)19-13-18(27)4-3-17(19)14-28-23(35)21-22(34)24(36)32-10-12-39-11-5-20(32)26(21)6-8-31(9-7-26)25(37)38-2/h3-5,13,15,21H,6-12,14H2,1-2H3,(H,28,35)
• InChIKey: AOQQCFCTKCXTLB-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?

The IUPAC name of methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (CID 91387320) is methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?

The canonical SMILES for methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is COC(=O)N1CCC2(CC1)C1=CCOCCN1C(=O)C(=O)C2C(=O)NCc1ccc(F)cc1-n1ncnc1C.

What is the InChIKey of methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?

The InChIKey is AOQQCFCTKCXTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O6/c1-16-29-15-30-33(16)19-13-18(27)4-3-17(19)14-28-23(35)21-22(34)24(36)32-10-12-39-11-5-20(32)26(21)6-8-31(9-7-26)25(37)38-2/h3-5,13,15,21H,6-12,14H2,1-2H3,(H,28,35).

What are the key properties of methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?

methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate has a molecular weight of 540.55 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-7,8-dioxospiro[2,4,5,9-tetrahydropyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 91387320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).