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

C23H28FN3O4 — CID 135122591

IUPAC3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2-fluorobenzoate
SMILESCCc1nn(CCCOC(=O)c2ccccc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C23H28FN3O4/c1-2-18-20-19(14-23(15-25-21(20)28)8-12-30-13-9-23)27(26-18)10-5-11-31-22(29)16-6-3-4-7-17(16)24/h3-4,6-7H,2,5,8-15H2,1H3,(H,25,28)
InChIKeyNWKQDKKBBZTDNT-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.91
Rot. Bonds6

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

3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2-fluorobenzoate (PubChem CID 135122591) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 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-fluorobenzoate.

Molecular Properties

Compound Name3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2-fluorobenzoate
PubChem CID135122591
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2-fluorobenzoate
SMILESCCc1nn(CCCOC(=O)c2ccccc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C23H28FN3O4/c1-2-18-20-19(14-23(15-25-21(20)28)8-12-30-13-9-23)27(26-18)10-5-11-31-22(29)16-6-3-4-7-17(16)24/h3-4,6-7H,2,5,8-15H2,1H3,(H,25,28)
InChIKeyNWKQDKKBBZTDNT-UHFFFAOYSA-N
XLogP2.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.91
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-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2-fluorobenzoate?
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-fluorobenzoate (CID 135122591) is 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2-fluorobenzoate.
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-fluorobenzoate?
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-fluorobenzoate is CCc1nn(CCCOC(=O)c2ccccc2F)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-fluorobenzoate?
The InChIKey is NWKQDKKBBZTDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-2-18-20-19(14-23(15-25-21(20)28)8-12-30-13-9-23)27(26-18)10-5-11-31-22(29)16-6-3-4-7-17(16)24/h3-4,6-7H,2,5,8-15H2,1H3,(H,25,28).
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-fluorobenzoate?
3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 2-fluorobenzoate has a molecular weight of 429.49 g/mol, XLogP of 2.91, 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-fluorobenzoate is sourced from PubChem (CID 135122591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).