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

C25H30FN3O4 — CID 135122382

IUPAC[1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate
SMILESCCc1nn(CC2(COC(=O)c3ccc(F)cc3)CC2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C25H30FN3O4/c1-2-19-21-20(13-24(14-27-22(21)30)9-11-32-12-10-24)29(28-19)15-25(7-8-25)16-33-23(31)17-3-5-18(26)6-4-17/h3-6H,2,7-16H2,1H3,(H,27,30)
InChIKeyAGCAJXMIFCFFEW-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.30
Rot. Bonds6

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

[1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate (PubChem CID 135122382) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is [1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate
PubChem CID135122382
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name[1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate
SMILESCCc1nn(CC2(COC(=O)c3ccc(F)cc3)CC2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C25H30FN3O4/c1-2-19-21-20(13-24(14-27-22(21)30)9-11-32-12-10-24)29(28-19)15-25(7-8-25)16-33-23(31)17-3-5-18(26)6-4-17/h3-6H,2,7-16H2,1H3,(H,27,30)
InChIKeyAGCAJXMIFCFFEW-UHFFFAOYSA-N
XLogP3.30
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate?
The IUPAC name of [1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate (CID 135122382) is [1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate.
What is the SMILES notation for [1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate?
The canonical SMILES for [1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate is CCc1nn(CC2(COC(=O)c3ccc(F)cc3)CC2)c2c1C(=O)NCC1(CCOCC1)C2.
What is the InChIKey of [1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate?
The InChIKey is AGCAJXMIFCFFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-2-19-21-20(13-24(14-27-22(21)30)9-11-32-12-10-24)29(28-19)15-25(7-8-25)16-33-23(31)17-3-5-18(26)6-4-17/h3-6H,2,7-16H2,1H3,(H,27,30).
What are the key properties of [1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate?
[1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate has a molecular weight of 455.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)methyl]cyclopropyl]methyl 4-fluorobenzoate is sourced from PubChem (CID 135122382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).