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

C23H27ClFN3O4 — CID 146217075

IUPAC3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-chloro-2-fluorobenzoate
SMILESCCn1nc(CCCOC(=O)c2ccc(Cl)cc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C23H27ClFN3O4/c1-2-28-20-17(13-23(14-26-21(20)29)7-10-31-11-8-23)19(27-28)4-3-9-32-22(30)16-6-5-15(24)12-18(16)25/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,26,29)
InChIKeyXPLFLEGQGFXELH-UHFFFAOYSA-N
MW463.94 g/mol
LogP3.57
Rot. Bonds6

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-chloro-2-fluorobenzoate (PubChem CID 146217075) has the molecular formula C23H27ClFN3O4 and a molecular weight of 463.94 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 4-chloro-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 4-chloro-2-fluorobenzoate
PubChem CID146217075
Molecular FormulaC23H27ClFN3O4
Molecular Weight463.94 g/mol
Exact Mass463.17
IUPAC Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-chloro-2-fluorobenzoate
SMILESCCn1nc(CCCOC(=O)c2ccc(Cl)cc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C23H27ClFN3O4/c1-2-28-20-17(13-23(14-26-21(20)29)7-10-31-11-8-23)19(27-28)4-3-9-32-22(30)16-6-5-15(24)12-18(16)25/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,26,29)
InChIKeyXPLFLEGQGFXELH-UHFFFAOYSA-N
XLogP3.57
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.57
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-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-chloro-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 4-chloro-2-fluorobenzoate (CID 146217075) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-chloro-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 4-chloro-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 4-chloro-2-fluorobenzoate is CCn1nc(CCCOC(=O)c2ccc(Cl)cc2F)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 4-chloro-2-fluorobenzoate?
The InChIKey is XPLFLEGQGFXELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4/c1-2-28-20-17(13-23(14-26-21(20)29)7-10-31-11-8-23)19(27-28)4-3-9-32-22(30)16-6-5-15(24)12-18(16)25/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,26,29).
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 4-chloro-2-fluorobenzoate?
3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-chloro-2-fluorobenzoate has a molecular weight of 463.94 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 146217075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).