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

C25H29F4N3O4 — CID 150284593

IUPAC[(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCCc1nn(C[C@@H](C)COC(=O)c2cc(C(F)(F)F)ccc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C25H29F4N3O4/c1-3-19-21-20(11-24(14-30-22(21)33)6-8-35-9-7-24)32(31-19)12-15(2)13-36-23(34)17-10-16(25(27,28)29)4-5-18(17)26/h4-5,10,15H,3,6-9,11-14H2,1-2H3,(H,30,33)/t15-/m1/s1
InChIKeyGGHQBDLCNULZPG-OAHLLOKOSA-N
MW511.52 g/mol
LogP4.18
Rot. Bonds6

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

[(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 150284593) has the molecular formula C25H29F4N3O4 and a molecular weight of 511.52 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-fluoro-5-(trifluoromethyl)benzoate.

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-fluoro-5-(trifluoromethyl)benzoate
PubChem CID150284593
Molecular FormulaC25H29F4N3O4
Molecular Weight511.52 g/mol
Exact Mass511.21
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-fluoro-5-(trifluoromethyl)benzoate
SMILESCCc1nn(C[C@@H](C)COC(=O)c2cc(C(F)(F)F)ccc2F)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C25H29F4N3O4/c1-3-19-21-20(11-24(14-30-22(21)33)6-8-35-9-7-24)32(31-19)12-15(2)13-36-23(34)17-10-16(25(27,28)29)4-5-18(17)26/h4-5,10,15H,3,6-9,11-14H2,1-2H3,(H,30,33)/t15-/m1/s1
InChIKeyGGHQBDLCNULZPG-OAHLLOKOSA-N
XLogP4.18
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2-fluoro-5-(trifluoromethyl)benzoate with MolForge

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Related Compounds

3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)propyl 3-fluorobenzoate
CID 135122365
[1-[(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)methyl]cyclopropyl]methyl fluorobenzoate
CID 135122382
US10793580, Example 124
CID 135122391
[(2S)-3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)-2-methyl-propyl] 4-fluorobenzoate
CID 135122474
3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)propyl 2-fluorobenzoate
CID 135122591
[(2S)-3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)-2-methyl-propyl] 3-fluorobenzoate
CID 135122628
US10793580, Example 19
CID 146216798
US10793580, Example 45
CID 146216809
US10793580, Example 97
CID 146216823
US10793580, Example 67
CID 146216842
US10793580, Example 31
CID 146216846
US10793580, Example 30
CID 146216854

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-fluoro-5-(trifluoromethyl)benzoate?
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-fluoro-5-(trifluoromethyl)benzoate (CID 150284593) is [(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2-fluoro-5-(trifluoromethyl)benzoate.
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-fluoro-5-(trifluoromethyl)benzoate?
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-fluoro-5-(trifluoromethyl)benzoate is CCc1nn(C[C@@H](C)COC(=O)c2cc(C(F)(F)F)ccc2F)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-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is GGHQBDLCNULZPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H29F4N3O4/c1-3-19-21-20(11-24(14-30-22(21)33)6-8-35-9-7-24)32(31-19)12-15(2)13-36-23(34)17-10-16(25(27,28)29)4-5-18(17)26/h4-5,10,15H,3,6-9,11-14H2,1-2H3,(H,30,33)/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-fluoro-5-(trifluoromethyl)benzoate?
[(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 2-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 511.52 g/mol, XLogP of 4.18, 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-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 150284593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).