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

C24H29F2N3O4 — CID 146216809

IUPAC3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-(difluoromethyl)benzoate
SMILESCCn1nc(CCCOC(=O)c2ccc(C(F)F)cc2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H29F2N3O4/c1-2-29-20-18(14-24(15-27-22(20)30)9-12-32-13-10-24)19(28-29)4-3-11-33-23(31)17-7-5-16(6-8-17)21(25)26/h5-8,21H,2-4,9-15H2,1H3,(H,27,30)
InChIKeyGCCRCWRHGMNJAP-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.71
Rot. Bonds7

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-(difluoromethyl)benzoate (PubChem CID 146216809) has the molecular formula C24H29F2N3O4 and a molecular weight of 461.51 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-(difluoromethyl)benzoate.

Molecular Properties

Compound Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-(difluoromethyl)benzoate
PubChem CID146216809
Molecular FormulaC24H29F2N3O4
Molecular Weight461.51 g/mol
Exact Mass461.21
IUPAC Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-(difluoromethyl)benzoate
SMILESCCn1nc(CCCOC(=O)c2ccc(C(F)F)cc2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H29F2N3O4/c1-2-29-20-18(14-24(15-27-22(20)30)9-12-32-13-10-24)19(28-29)4-3-11-33-23(31)17-7-5-16(6-8-17)21(25)26/h5-8,21H,2-4,9-15H2,1H3,(H,27,30)
InChIKeyGCCRCWRHGMNJAP-UHFFFAOYSA-N
XLogP3.71
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.71
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-(difluoromethyl)benzoate?
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-(difluoromethyl)benzoate (CID 146216809) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-(difluoromethyl)benzoate.
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-(difluoromethyl)benzoate?
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-(difluoromethyl)benzoate is CCn1nc(CCCOC(=O)c2ccc(C(F)F)cc2)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-(difluoromethyl)benzoate?
The InChIKey is GCCRCWRHGMNJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O4/c1-2-29-20-18(14-24(15-27-22(20)30)9-12-32-13-10-24)19(28-29)4-3-11-33-23(31)17-7-5-16(6-8-17)21(25)26/h5-8,21H,2-4,9-15H2,1H3,(H,27,30).
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-(difluoromethyl)benzoate?
3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 4-(difluoromethyl)benzoate has a molecular weight of 461.51 g/mol, XLogP of 3.71, 7 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-(difluoromethyl)benzoate is sourced from PubChem (CID 146216809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).