3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile

C23H16N6O2 — CID 129116989

IUPAC3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile
SMILESCN1C(=O)c2cc(-c3nnco3)nn2-c2cc(-c3cccc(C#N)c3)ccc2C12CC2
InChIInChI=1S/C23H16N6O2/c1-28-22(30)20-11-18(21-26-25-13-31-21)27-29(20)19-10-16(5-6-17(19)23(28)7-8-23)15-4-2-3-14(9-15)12-24/h2-6,9-11,13H,7-8H2,1H3
InChIKeyJATAEQIMACWRCH-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.54
Rot. Bonds2

About 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile

3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile (PubChem CID 129116989) has the molecular formula C23H16N6O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile.

Molecular Properties

Compound Name3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile
PubChem CID129116989
Molecular FormulaC23H16N6O2
Molecular Weight408.42 g/mol
Exact Mass408.13
IUPAC Name3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile
SMILESCN1C(=O)c2cc(-c3nnco3)nn2-c2cc(-c3cccc(C#N)c3)ccc2C12CC2
InChIInChI=1S/C23H16N6O2/c1-28-22(30)20-11-18(21-26-25-13-31-21)27-29(20)19-10-16(5-6-17(19)23(28)7-8-23)15-4-2-3-14(9-15)12-24/h2-6,9-11,13H,7-8H2,1H3
InChIKeyJATAEQIMACWRCH-UHFFFAOYSA-N
XLogP3.54
TPSA100.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile?
The IUPAC name of 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile (CID 129116989) is 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile.
What is the SMILES notation for 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile?
The canonical SMILES for 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile is CN1C(=O)c2cc(-c3nnco3)nn2-c2cc(-c3cccc(C#N)c3)ccc2C12CC2.
What is the InChIKey of 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile?
The InChIKey is JATAEQIMACWRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O2/c1-28-22(30)20-11-18(21-26-25-13-31-21)27-29(20)19-10-16(5-6-17(19)23(28)7-8-23)15-4-2-3-14(9-15)12-24/h2-6,9-11,13H,7-8H2,1H3.
What are the key properties of 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile?
3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile has a molecular weight of 408.42 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-9'-yl]benzonitrile is sourced from PubChem (CID 129116989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).