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

C24H29F2N3O4 — CID 150866244

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

[(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate (PubChem CID 150866244) has the molecular formula C24H29F2N3O4 and a molecular weight of 461.51 g/mol. Its IUPAC name is [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate.

Molecular Properties

• Compound Name: [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate
• PubChem CID: 150866244
• Molecular Formula: C24H29F2N3O4
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.21
• IUPAC Name: [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate
• SMILES: CCc1nn(C[C@@H](C)COC(=O)c2cccc(F)c2F)c2c1C(=O)NCC1(CCOCC1)C2
• InChI: InChI=1S/C24H29F2N3O4/c1-3-18-20-19(11-24(14-27-22(20)30)7-9-32-10-8-24)29(28-18)12-15(2)13-33-23(31)16-5-4-6-17(25)21(16)26/h4-6,15H,3,7-14H2,1-2H3,(H,27,30)/t15-/m1/s1
• InChIKey: KTCMBLUJFHQKJL-OAHLLOKOSA-N
• XLogP: 3.30
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate?

The IUPAC name of [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate (CID 150866244) is [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate.

What is the SMILES notation for [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate?

The canonical SMILES for [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate is CCc1nn(C[C@@H](C)COC(=O)c2cccc(F)c2F)c2c1C(=O)NCC1(CCOCC1)C2.

What is the InChIKey of [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate?

The InChIKey is KTCMBLUJFHQKJL-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29F2N3O4/c1-3-18-20-19(11-24(14-27-22(20)30)7-9-32-10-8-24)29(28-18)12-15(2)13-33-23(31)16-5-4-6-17(25)21(16)26/h4-6,15H,3,7-14H2,1-2H3,(H,27,30)/t15-/m1/s1.

What are the key properties of [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate?

[(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate has a molecular weight of 461.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2,3-difluorobenzoate is sourced from PubChem (CID 150866244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).