4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one

C15H13N5O — CID 154681825

IUPAC4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one
SMILESCn1c2cn(Cc3ccccc3)nc2c2cn[nH]c(=O)c21
InChIInChI=1S/C15H13N5O/c1-19-12-9-20(8-10-5-3-2-4-6-10)18-13(12)11-7-16-17-15(21)14(11)19/h2-7,9H,8H2,1H3,(H,17,21)
InChIKeyGZNIGBAMNOWGKG-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.66
Rot. Bonds2

About 4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one

4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one (PubChem CID 154681825) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one.

Molecular Properties

Compound Name4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one
PubChem CID154681825
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC Name4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one
SMILESCn1c2cn(Cc3ccccc3)nc2c2cn[nH]c(=O)c21
InChIInChI=1S/C15H13N5O/c1-19-12-9-20(8-10-5-3-2-4-6-10)18-13(12)11-7-16-17-15(21)14(11)19/h2-7,9H,8H2,1H3,(H,17,21)
InChIKeyGZNIGBAMNOWGKG-UHFFFAOYSA-N
XLogP1.66
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one 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-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one?
The IUPAC name of 4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one (CID 154681825) is 4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one.
What is the SMILES notation for 4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one?
The canonical SMILES for 4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one is Cn1c2cn(Cc3ccccc3)nc2c2cn[nH]c(=O)c21.
What is the InChIKey of 4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one?
The InChIKey is GZNIGBAMNOWGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c1-19-12-9-20(8-10-5-3-2-4-6-10)18-13(12)11-7-16-17-15(21)14(11)19/h2-7,9H,8H2,1H3,(H,17,21).
What are the key properties of 4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one?
4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one has a molecular weight of 279.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-methyl-3,4,7,10,11-pentazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one is sourced from PubChem (CID 154681825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).