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

C25H27F6N3O4 — CID 146216823

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,4-bis(trifluoromethyl)benzoate (PubChem CID 146216823) has the molecular formula C25H27F6N3O4 and a molecular weight of 547.50 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 2,4-bis(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 2,4-bis(trifluoromethyl)benzoate
• PubChem CID: 146216823
• Molecular Formula: C25H27F6N3O4
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.19
• IUPAC Name: 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,4-bis(trifluoromethyl)benzoate
• SMILES: CCn1nc(CCCOC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)c2c1C(=O)NCC1(CCOCC1)C2
• InChI: InChI=1S/C25H27F6N3O4/c1-2-34-20-17(13-23(14-32-21(20)35)7-10-37-11-8-23)19(33-34)4-3-9-38-22(36)16-6-5-15(24(26,27)28)12-18(16)25(29,30)31/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,32,35)
• InChIKey: GAPGWEUYCKGTOG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2,4-bis(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 2,4-bis(trifluoromethyl)benzoate (CID 146216823) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,4-bis(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 2,4-bis(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 2,4-bis(trifluoromethyl)benzoate is CCn1nc(CCCOC(=O)c2ccc(C(F)(F)F)cc2C(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 2,4-bis(trifluoromethyl)benzoate?

The InChIKey is GAPGWEUYCKGTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O4/c1-2-34-20-17(13-23(14-32-21(20)35)7-10-37-11-8-23)19(33-34)4-3-9-38-22(36)16-6-5-15(24(26,27)28)12-18(16)25(29,30)31/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,32,35).

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 2,4-bis(trifluoromethyl)benzoate?

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,4-bis(trifluoromethyl)benzoate has a molecular weight of 547.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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 2,4-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 146216823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).