3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate

C21H28N4O5 — CID 146217055

About 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate (PubChem CID 146217055) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate
• PubChem CID: 146217055
• Molecular Formula: C21H28N4O5
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.21
• IUPAC Name: 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate
• SMILES: CCn1nc(CCCOC(=O)c2cnc(C)o2)c2c1C(=O)NCC1(CCOCC1)C2
• InChI: InChI=1S/C21H28N4O5/c1-3-25-18-15(11-21(13-23-19(18)26)6-9-28-10-7-21)16(24-25)5-4-8-29-20(27)17-12-22-14(2)30-17/h12H,3-11,13H2,1-2H3,(H,23,26)
• InChIKey: MISUHUFELHHETA-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 108.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate?

The IUPAC name of 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate (CID 146217055) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate.

What is the SMILES notation for 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate?

The canonical SMILES for 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate is CCn1nc(CCCOC(=O)c2cnc(C)o2)c2c1C(=O)NCC1(CCOCC1)C2.

What is the InChIKey of 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate?

The InChIKey is MISUHUFELHHETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-3-25-18-15(11-21(13-23-19(18)26)6-9-28-10-7-21)16(24-25)5-4-8-29-20(27)17-12-22-14(2)30-17/h12H,3-11,13H2,1-2H3,(H,23,26).

What are the key properties of 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate?

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 146217055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).