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

C24H30FN3O4 — CID 146217120

IUPAC3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-4-methylbenzoate
SMILESCCn1nc(CCCOC(=O)c2ccc(C)cc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H30FN3O4/c1-3-28-21-18(14-24(15-26-22(21)29)8-11-31-12-9-24)20(27-28)5-4-10-32-23(30)17-7-6-16(2)13-19(17)25/h6-7,13H,3-5,8-12,14-15H2,1-2H3,(H,26,29)
InChIKeyFGINMGNLTRLORL-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.22
Rot. Bonds6

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-4-methylbenzoate (PubChem CID 146217120) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 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-4-methylbenzoate.

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-4-methylbenzoate
PubChem CID146217120
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-4-methylbenzoate
SMILESCCn1nc(CCCOC(=O)c2ccc(C)cc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H30FN3O4/c1-3-28-21-18(14-24(15-26-22(21)29)8-11-31-12-9-24)20(27-28)5-4-10-32-23(30)17-7-6-16(2)13-19(17)25/h6-7,13H,3-5,8-12,14-15H2,1-2H3,(H,26,29)
InChIKeyFGINMGNLTRLORL-UHFFFAOYSA-N
XLogP3.22
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.22
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 2-fluoro-4-methylbenzoate?
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-4-methylbenzoate (CID 146217120) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-4-methylbenzoate.
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-4-methylbenzoate?
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-4-methylbenzoate is CCn1nc(CCCOC(=O)c2ccc(C)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 2-fluoro-4-methylbenzoate?
The InChIKey is FGINMGNLTRLORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-3-28-21-18(14-24(15-26-22(21)29)8-11-31-12-9-24)20(27-28)5-4-10-32-23(30)17-7-6-16(2)13-19(17)25/h6-7,13H,3-5,8-12,14-15H2,1-2H3,(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-4-methylbenzoate?
3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-fluoro-4-methylbenzoate has a molecular weight of 443.52 g/mol, XLogP of 3.22, 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 2-fluoro-4-methylbenzoate is sourced from PubChem (CID 146217120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).