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

C24H27FN4O4 — CID 146216846

IUPAC3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-cyano-2-fluorobenzoate
SMILESCCn1nc(CCCOC(=O)c2cc(C#N)ccc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H27FN4O4/c1-2-29-21-18(13-24(15-27-22(21)30)7-10-32-11-8-24)20(28-29)4-3-9-33-23(31)17-12-16(14-26)5-6-19(17)25/h5-6,12H,2-4,7-11,13,15H2,1H3,(H,27,30)
InChIKeyWICGJDBIZYWULA-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.79
Rot. Bonds6

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-cyano-2-fluorobenzoate (PubChem CID 146216846) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 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 5-cyano-2-fluorobenzoate.

Molecular Properties

Compound Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-cyano-2-fluorobenzoate
PubChem CID146216846
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-cyano-2-fluorobenzoate
SMILESCCn1nc(CCCOC(=O)c2cc(C#N)ccc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H27FN4O4/c1-2-29-21-18(13-24(15-27-22(21)30)7-10-32-11-8-24)20(28-29)4-3-9-33-23(31)17-12-16(14-26)5-6-19(17)25/h5-6,12H,2-4,7-11,13,15H2,1H3,(H,27,30)
InChIKeyWICGJDBIZYWULA-UHFFFAOYSA-N
XLogP2.79
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-cyano-2-fluorobenzoate?
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-cyano-2-fluorobenzoate (CID 146216846) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-cyano-2-fluorobenzoate.
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-cyano-2-fluorobenzoate?
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-cyano-2-fluorobenzoate is CCn1nc(CCCOC(=O)c2cc(C#N)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 5-cyano-2-fluorobenzoate?
The InChIKey is WICGJDBIZYWULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-2-29-21-18(13-24(15-27-22(21)30)7-10-32-11-8-24)20(28-29)4-3-9-33-23(31)17-12-16(14-26)5-6-19(17)25/h5-6,12H,2-4,7-11,13,15H2,1H3,(H,27,30).
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-cyano-2-fluorobenzoate?
3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 5-cyano-2-fluorobenzoate has a molecular weight of 454.50 g/mol, XLogP of 2.79, 6 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-cyano-2-fluorobenzoate is sourced from PubChem (CID 146216846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).