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

C24H30FN3O5 — CID 146216984

IUPAC3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-3-methoxybenzoate
SMILESCCn1nc(CCCOC(=O)c2cccc(OC)c2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H30FN3O5/c1-3-28-21-17(14-24(15-26-22(21)29)9-12-32-13-10-24)18(27-28)7-5-11-33-23(30)16-6-4-8-19(31-2)20(16)25/h4,6,8H,3,5,7,9-15H2,1-2H3,(H,26,29)
InChIKeyIGKRAYDVJFZGRH-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.92
Rot. Bonds7

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-3-methoxybenzoate (PubChem CID 146216984) has the molecular formula C24H30FN3O5 and a molecular weight of 459.52 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 2-fluoro-3-methoxybenzoate.

Molecular Properties

Compound Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-3-methoxybenzoate
PubChem CID146216984
Molecular FormulaC24H30FN3O5
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-3-methoxybenzoate
SMILESCCn1nc(CCCOC(=O)c2cccc(OC)c2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H30FN3O5/c1-3-28-21-17(14-24(15-26-22(21)29)9-12-32-13-10-24)18(27-28)7-5-11-33-23(30)16-6-4-8-19(31-2)20(16)25/h4,6,8H,3,5,7,9-15H2,1-2H3,(H,26,29)
InChIKeyIGKRAYDVJFZGRH-UHFFFAOYSA-N
XLogP2.92
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.92
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 2-fluoro-3-methoxybenzoate?
The IUPAC name of 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-3-methoxybenzoate (CID 146216984) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-3-methoxybenzoate.
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 2-fluoro-3-methoxybenzoate?
The canonical SMILES for 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-3-methoxybenzoate is CCn1nc(CCCOC(=O)c2cccc(OC)c2F)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 2-fluoro-3-methoxybenzoate?
The InChIKey is IGKRAYDVJFZGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O5/c1-3-28-21-17(14-24(15-26-22(21)29)9-12-32-13-10-24)18(27-28)7-5-11-33-23(30)16-6-4-8-19(31-2)20(16)25/h4,6,8H,3,5,7,9-15H2,1-2H3,(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 2-fluoro-3-methoxybenzoate?
3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-3-methoxybenzoate has a molecular weight of 459.52 g/mol, XLogP of 2.92, 7 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 2-fluoro-3-methoxybenzoate is sourced from PubChem (CID 146216984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).