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

C25H27F6N3O4 — CID 146217157

IUPAC3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3,4-bis(trifluoromethyl)benzoate
SMILESCCn1nc(CCCOC(=O)c2ccc(C(F)(F)F)c(C(F)(F)F)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C25H27F6N3O4/c1-2-34-20-16(13-23(14-32-21(20)35)7-10-37-11-8-23)19(33-34)4-3-9-38-22(36)15-5-6-17(24(26,27)28)18(12-15)25(29,30)31/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,32,35)
InChIKeyJTIQYLDNFLFQAM-UHFFFAOYSA-N
MW547.50 g/mol
LogP4.81
Rot. Bonds6

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3,4-bis(trifluoromethyl)benzoate (PubChem CID 146217157) has the molecular formula C25H27F6N3O4 and a molecular weight of 547.50 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 3,4-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3,4-bis(trifluoromethyl)benzoate
PubChem CID146217157
Molecular FormulaC25H27F6N3O4
Molecular Weight547.50 g/mol
Exact Mass547.19
IUPAC Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3,4-bis(trifluoromethyl)benzoate
SMILESCCn1nc(CCCOC(=O)c2ccc(C(F)(F)F)c(C(F)(F)F)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C25H27F6N3O4/c1-2-34-20-16(13-23(14-32-21(20)35)7-10-37-11-8-23)19(33-34)4-3-9-38-22(36)15-5-6-17(24(26,27)28)18(12-15)25(29,30)31/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,32,35)
InChIKeyJTIQYLDNFLFQAM-UHFFFAOYSA-N
XLogP4.81
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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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 3,4-bis(trifluoromethyl)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 3,4-bis(trifluoromethyl)benzoate (CID 146217157) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3,4-bis(trifluoromethyl)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 3,4-bis(trifluoromethyl)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 3,4-bis(trifluoromethyl)benzoate is CCn1nc(CCCOC(=O)c2ccc(C(F)(F)F)c(C(F)(F)F)c2)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 3,4-bis(trifluoromethyl)benzoate?
The InChIKey is JTIQYLDNFLFQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O4/c1-2-34-20-16(13-23(14-32-21(20)35)7-10-37-11-8-23)19(33-34)4-3-9-38-22(36)15-5-6-17(24(26,27)28)18(12-15)25(29,30)31/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,32,35).
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 3,4-bis(trifluoromethyl)benzoate?
3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3,4-bis(trifluoromethyl)benzoate has a molecular weight of 547.50 g/mol, XLogP of 4.81, 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 3,4-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 146217157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).