2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile

C22H19N7O2 — CID 11441341

About 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile

2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile (PubChem CID 11441341) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile
• PubChem CID: 11441341
• Molecular Formula: C22H19N7O2
• Molecular Weight: 413.44 g/mol
• Exact Mass: 413.16
• IUPAC Name: 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile
• SMILES: Cc1noc(-c2nnc3c4c(c(OCc5ccccc5C#N)nn23)C2CCC4CC2)n1
• InChI: InChI=1S/C22H19N7O2/c1-12-24-22(31-28-12)20-26-25-19-17-13-6-8-14(9-7-13)18(17)21(27-29(19)20)30-11-16-5-3-2-4-15(16)10-23/h2-5,13-14H,6-9,11H2,1H3
• InChIKey: AHTXTFPELOVMKB-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 115.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.44
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile?

The IUPAC name of 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile (CID 11441341) is 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile.

What is the SMILES notation for 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile?

The canonical SMILES for 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile is Cc1noc(-c2nnc3c4c(c(OCc5ccccc5C#N)nn23)C2CCC4CC2)n1.

What is the InChIKey of 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile?

The InChIKey is AHTXTFPELOVMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-12-24-22(31-28-12)20-26-25-19-17-13-6-8-14(9-7-13)18(17)21(27-29(19)20)30-11-16-5-3-2-4-15(16)10-23/h2-5,13-14H,6-9,11H2,1H3.

What are the key properties of 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile?

2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile has a molecular weight of 413.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 11441341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).