9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one

C21H15FN6O2 — CID 129117372

IUPAC9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILES[2H]C([2H])([2H])N1C(=O)c2cc(-c3nnco3)nn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2
InChIInChI=1S/C21H15FN6O2/c1-27-20(29)17-9-15(19-25-24-11-30-19)26-28(17)16-8-12(13-3-5-18(22)23-10-13)2-4-14(16)21(27)6-7-21/h2-5,8-11H,6-7H2,1H3/i1D3
InChIKeyJGKMXPDNXOHVEF-FIBGUPNXSA-N
MW405.41 g/mol
LogP3.20
Rot. Bonds3

About 9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one

9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (PubChem CID 129117372) has the molecular formula C21H15FN6O2 and a molecular weight of 405.41 g/mol. Its IUPAC name is 9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
PubChem CID129117372
Molecular FormulaC21H15FN6O2
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILES[2H]C([2H])([2H])N1C(=O)c2cc(-c3nnco3)nn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2
InChIInChI=1S/C21H15FN6O2/c1-27-20(29)17-9-15(19-25-24-11-30-19)26-28(17)16-8-12(13-3-5-18(22)23-10-13)2-4-14(16)21(27)6-7-21/h2-5,8-11H,6-7H2,1H3/i1D3
InChIKeyJGKMXPDNXOHVEF-FIBGUPNXSA-N
XLogP3.20
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (CID 129117372) is 9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is [2H]C([2H])([2H])N1C(=O)c2cc(-c3nnco3)nn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2.
What is the InChIKey of 9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The InChIKey is JGKMXPDNXOHVEF-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H15FN6O2/c1-27-20(29)17-9-15(19-25-24-11-30-19)26-28(17)16-8-12(13-3-5-18(22)23-10-13)2-4-14(16)21(27)6-7-21/h2-5,8-11H,6-7H2,1H3/i1D3.
What are the key properties of 9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one has a molecular weight of 405.41 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(6-fluoro-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129117372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).