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

C23H27F2N3O4 — CID 148504427

IUPAC3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate
SMILESCCc1nn(CCCOC(=O)c2cc(F)ccc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C23H27F2N3O4/c1-2-18-20-19(13-23(14-26-21(20)29)6-10-31-11-7-23)28(27-18)8-3-9-32-22(30)16-12-15(24)4-5-17(16)25/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,26,29)
InChIKeyMLHCZJVLHUOBKW-UHFFFAOYSA-N
MW447.48 g/mol
LogP3.05
Rot. Bonds6

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

3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate (PubChem CID 148504427) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate.

Molecular Properties

Compound Name3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate
PubChem CID148504427
Molecular FormulaC23H27F2N3O4
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC Name3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate
SMILESCCc1nn(CCCOC(=O)c2cc(F)ccc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C23H27F2N3O4/c1-2-18-20-19(13-23(14-26-21(20)29)6-10-31-11-7-23)28(27-18)8-3-9-32-22(30)16-12-15(24)4-5-17(16)25/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,26,29)
InChIKeyMLHCZJVLHUOBKW-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'}

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

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Related Compounds

3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)propyl 3-fluorobenzoate
CID 135122365
[1-[(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)methyl]cyclopropyl]methyl fluorobenzoate
CID 135122382
US10793580, Example 124
CID 135122391
[(2S)-3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)-2-methyl-propyl] 4-fluorobenzoate
CID 135122474
3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)propyl 2-fluorobenzoate
CID 135122591
[(2S)-3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)-2-methyl-propyl] 3-fluorobenzoate
CID 135122628
US10793580, Example 19
CID 146216798
US10793580, Example 45
CID 146216809
US10793580, Example 97
CID 146216823
US10793580, Example 67
CID 146216842
US10793580, Example 31
CID 146216846
US10793580, Example 30
CID 146216854

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate?
The IUPAC name of 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate (CID 148504427) is 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate.
What is the SMILES notation for 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate?
The canonical SMILES for 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate is CCc1nn(CCCOC(=O)c2cc(F)ccc2F)c2c1C(=O)NCC1(CCOCC1)C2.
What is the InChIKey of 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate?
The InChIKey is MLHCZJVLHUOBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c1-2-18-20-19(13-23(14-26-21(20)29)6-10-31-11-7-23)28(27-18)8-3-9-32-22(30)16-12-15(24)4-5-17(16)25/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,26,29).
What are the key properties of 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate?
3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-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-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2,5-difluorobenzoate is sourced from PubChem (CID 148504427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).