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

C24H30FN3O4 — CID 135122391

IUPAC4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate
SMILESCCn1nc(CCCCOC(=O)c2ccc(F)cc2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H30FN3O4/c1-2-28-21-19(15-24(16-26-22(21)29)10-13-31-14-11-24)20(27-28)5-3-4-12-32-23(30)17-6-8-18(25)9-7-17/h6-9H,2-5,10-16H2,1H3,(H,26,29)
InChIKeyUYCDCAFUEIXLRR-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.30
Rot. Bonds7

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

4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate (PubChem CID 135122391) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate.

Molecular Properties

Compound Name4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate
PubChem CID135122391
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate
SMILESCCn1nc(CCCCOC(=O)c2ccc(F)cc2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H30FN3O4/c1-2-28-21-19(15-24(16-26-22(21)29)10-13-31-14-11-24)20(27-28)5-3-4-12-32-23(30)17-6-8-18(25)9-7-17/h6-9H,2-5,10-16H2,1H3,(H,26,29)
InChIKeyUYCDCAFUEIXLRR-UHFFFAOYSA-N
XLogP3.30
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.30
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 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate?
The IUPAC name of 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate (CID 135122391) is 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate.
What is the SMILES notation for 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate?
The canonical SMILES for 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate is CCn1nc(CCCCOC(=O)c2ccc(F)cc2)c2c1C(=O)NCC1(CCOCC1)C2.
What is the InChIKey of 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate?
The InChIKey is UYCDCAFUEIXLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-2-28-21-19(15-24(16-26-22(21)29)10-13-31-14-11-24)20(27-28)5-3-4-12-32-23(30)17-6-8-18(25)9-7-17/h6-9H,2-5,10-16H2,1H3,(H,26,29).
What are the key properties of 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate?
4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate has a molecular weight of 443.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-fluorobenzoate is sourced from PubChem (CID 135122391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).