5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile

C22H20N6O2 — CID 58146694

IUPAC5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile
SMILESN#Cc1noc(C23CC4CC(C2)C(n2c(=O)[nH]c5cnc6c(c52)C=CC6)C(C4)C3)n1
InChIInChI=1S/C22H20N6O2/c23-9-17-26-20(30-27-17)22-6-11-4-12(7-22)18(13(5-11)8-22)28-19-14-2-1-3-15(14)24-10-16(19)25-21(28)29/h1-2,10-13,18H,3-8H2,(H,25,29)
InChIKeyAMEZARRJBYSUPC-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.87
Rot. Bonds2

About 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile

5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile (PubChem CID 58146694) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile
PubChem CID58146694
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile
SMILESN#Cc1noc(C23CC4CC(C2)C(n2c(=O)[nH]c5cnc6c(c52)C=CC6)C(C4)C3)n1
InChIInChI=1S/C22H20N6O2/c23-9-17-26-20(30-27-17)22-6-11-4-12(7-22)18(13(5-11)8-22)28-19-14-2-1-3-15(14)24-10-16(19)25-21(28)29/h1-2,10-13,18H,3-8H2,(H,25,29)
InChIKeyAMEZARRJBYSUPC-UHFFFAOYSA-N
XLogP2.87
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile?
The IUPAC name of 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile (CID 58146694) is 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile.
What is the SMILES notation for 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile?
The canonical SMILES for 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile is N#Cc1noc(C23CC4CC(C2)C(n2c(=O)[nH]c5cnc6c(c52)C=CC6)C(C4)C3)n1.
What is the InChIKey of 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile?
The InChIKey is AMEZARRJBYSUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c23-9-17-26-20(30-27-17)22-6-11-4-12(7-22)18(13(5-11)8-22)28-19-14-2-1-3-15(14)24-10-16(19)25-21(28)29/h1-2,10-13,18H,3-8H2,(H,25,29).
What are the key properties of 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile?
5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile has a molecular weight of 400.44 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carbonitrile is sourced from PubChem (CID 58146694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).