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

C23H27F2N3O4 — CID 146216993

IUPAC3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,5-difluorobenzoate
SMILESCCn1nc(CCCOC(=O)c2cc(F)ccc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C23H27F2N3O4/c1-2-28-20-17(13-23(14-26-21(20)29)7-10-31-11-8-23)19(27-28)4-3-9-32-22(30)16-12-15(24)5-6-18(16)25/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,26,29)
InChIKeyNZACCJSRZUHPPI-UHFFFAOYSA-N
MW447.48 g/mol
LogP3.05
Rot. Bonds6

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,5-difluorobenzoate (PubChem CID 146216993) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 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 2,5-difluorobenzoate.

Molecular Properties

Compound Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,5-difluorobenzoate
PubChem CID146216993
Molecular FormulaC23H27F2N3O4
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,5-difluorobenzoate
SMILESCCn1nc(CCCOC(=O)c2cc(F)ccc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C23H27F2N3O4/c1-2-28-20-17(13-23(14-26-21(20)29)7-10-31-11-8-23)19(27-28)4-3-9-32-22(30)16-12-15(24)5-6-18(16)25/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,26,29)
InChIKeyNZACCJSRZUHPPI-UHFFFAOYSA-N
XLogP3.05
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 2,5-difluorobenzoate?
The IUPAC name of 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,5-difluorobenzoate (CID 146216993) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,5-difluorobenzoate.
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 2,5-difluorobenzoate?
The canonical SMILES for 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,5-difluorobenzoate is CCn1nc(CCCOC(=O)c2cc(F)ccc2F)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 2,5-difluorobenzoate?
The InChIKey is NZACCJSRZUHPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c1-2-28-20-17(13-23(14-26-21(20)29)7-10-31-11-8-23)19(27-28)4-3-9-32-22(30)16-12-15(24)5-6-18(16)25/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,26,29).
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 2,5-difluorobenzoate?
3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2,5-difluorobenzoate has a molecular weight of 447.48 g/mol, XLogP of 3.05, 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 2,5-difluorobenzoate is sourced from PubChem (CID 146216993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).