2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile

C23H16N6O — CID 25252136

IUPAC2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile
SMILESCCc1nn2c(nnc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1ccccc1
InChIInChI=1S/C23H16N6O/c1-2-17-20(15-8-4-3-5-9-15)22-26-25-21-19(29(22)27-17)12-13-28(23(21)30)18-11-7-6-10-16(18)14-24/h3-13H,2H2,1H3
InChIKeyNKEYNBFUAFLOLX-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.53
Rot. Bonds3

About 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile

2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile (PubChem CID 25252136) has the molecular formula C23H16N6O and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile
PubChem CID25252136
Molecular FormulaC23H16N6O
Molecular Weight392.42 g/mol
Exact Mass392.14
IUPAC Name2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile
SMILESCCc1nn2c(nnc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1ccccc1
InChIInChI=1S/C23H16N6O/c1-2-17-20(15-8-4-3-5-9-15)22-26-25-21-19(29(22)27-17)12-13-28(23(21)30)18-11-7-6-10-16(18)14-24/h3-13H,2H2,1H3
InChIKeyNKEYNBFUAFLOLX-UHFFFAOYSA-N
XLogP3.53
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile?
The IUPAC name of 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile (CID 25252136) is 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile.
What is the SMILES notation for 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile?
The canonical SMILES for 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile is CCc1nn2c(nnc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1ccccc1.
What is the InChIKey of 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile?
The InChIKey is NKEYNBFUAFLOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O/c1-2-17-20(15-8-4-3-5-9-15)22-26-25-21-19(29(22)27-17)12-13-28(23(21)30)18-11-7-6-10-16(18)14-24/h3-13H,2H2,1H3.
What are the key properties of 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile?
2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile has a molecular weight of 392.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile is sourced from PubChem (CID 25252136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).