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

C25H30F3N3O5 — CID 146216838

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-methoxy-2-(trifluoromethyl)benzoate (PubChem CID 146216838) has the molecular formula C25H30F3N3O5 and a molecular weight of 509.53 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 5-methoxy-2-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-methoxy-2-(trifluoromethyl)benzoate
• PubChem CID: 146216838
• Molecular Formula: C25H30F3N3O5
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.21
• IUPAC Name: 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-methoxy-2-(trifluoromethyl)benzoate
• SMILES: CCn1nc(CCCOC(=O)c2cc(OC)ccc2C(F)(F)F)c2c1C(=O)NCC1(CCOCC1)C2
• InChI: InChI=1S/C25H30F3N3O5/c1-3-31-21-18(14-24(15-29-22(21)32)8-11-35-12-9-24)20(30-31)5-4-10-36-23(33)17-13-16(34-2)6-7-19(17)25(26,27)28/h6-7,13H,3-5,8-12,14-15H2,1-2H3,(H,29,32)
• InChIKey: MKAIHGUNDLTARW-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-methoxy-2-(trifluoromethyl)benzoate?

The IUPAC name of 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-methoxy-2-(trifluoromethyl)benzoate (CID 146216838) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-methoxy-2-(trifluoromethyl)benzoate.

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 5-methoxy-2-(trifluoromethyl)benzoate?

The canonical SMILES for 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-methoxy-2-(trifluoromethyl)benzoate is CCn1nc(CCCOC(=O)c2cc(OC)ccc2C(F)(F)F)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 5-methoxy-2-(trifluoromethyl)benzoate?

The InChIKey is MKAIHGUNDLTARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O5/c1-3-31-21-18(14-24(15-29-22(21)32)8-11-35-12-9-24)20(30-31)5-4-10-36-23(33)17-13-16(34-2)6-7-19(17)25(26,27)28/h6-7,13H,3-5,8-12,14-15H2,1-2H3,(H,29,32).

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 5-methoxy-2-(trifluoromethyl)benzoate?

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-methoxy-2-(trifluoromethyl)benzoate has a molecular weight of 509.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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 5-methoxy-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 146216838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).