4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

C19H18N4O — CID 754712

IUPAC4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCCC2
InChIInChI=1S/C19H18N4O/c20-11-15-16-9-5-2-6-10-23(16)18-17(15)21-13-22(19(18)24)12-14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,9-10,12H2
InChIKeyWMIINPDAMHGSMR-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.84
Rot. Bonds2

About 4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (PubChem CID 754712) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.

Molecular Properties

Compound Name4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
PubChem CID754712
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCCC2
InChIInChI=1S/C19H18N4O/c20-11-15-16-9-5-2-6-10-23(16)18-17(15)21-13-22(19(18)24)12-14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,9-10,12H2
InChIKeyWMIINPDAMHGSMR-UHFFFAOYSA-N
XLogP2.84
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The IUPAC name of 4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (CID 754712) is 4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.
What is the SMILES notation for 4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The canonical SMILES for 4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is N#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCCC2.
What is the InChIKey of 4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The InChIKey is WMIINPDAMHGSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c20-11-15-16-9-5-2-6-10-23(16)18-17(15)21-13-22(19(18)24)12-14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,9-10,12H2.
What are the key properties of 4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is sourced from PubChem (CID 754712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).