5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione

C24H17N3O3 — CID 102385556

IUPAC5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione
SMILESO=C1c2cc(=O)n3c(c2C(=O)N1Cc1ccccc1)-c1[nH]c2ccccc2c1CC3
InChIInChI=1S/C24H17N3O3/c28-19-12-17-20(24(30)27(23(17)29)13-14-6-2-1-3-7-14)22-21-16(10-11-26(19)22)15-8-4-5-9-18(15)25-21/h1-9,12,25H,10-11,13H2
InChIKeyOVHHPHPQRUZAGT-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.35
Rot. Bonds2

About 5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione

5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione (PubChem CID 102385556) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione.

Molecular Properties

Compound Name5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione
PubChem CID102385556
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione
SMILESO=C1c2cc(=O)n3c(c2C(=O)N1Cc1ccccc1)-c1[nH]c2ccccc2c1CC3
InChIInChI=1S/C24H17N3O3/c28-19-12-17-20(24(30)27(23(17)29)13-14-6-2-1-3-7-14)22-21-16(10-11-26(19)22)15-8-4-5-9-18(15)25-21/h1-9,12,25H,10-11,13H2
InChIKeyOVHHPHPQRUZAGT-UHFFFAOYSA-N
XLogP3.35
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione 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 5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione?
The IUPAC name of 5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione (CID 102385556) is 5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione.
What is the SMILES notation for 5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione?
The canonical SMILES for 5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione is O=C1c2cc(=O)n3c(c2C(=O)N1Cc1ccccc1)-c1[nH]c2ccccc2c1CC3.
What is the InChIKey of 5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione?
The InChIKey is OVHHPHPQRUZAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c28-19-12-17-20(24(30)27(23(17)29)13-14-6-2-1-3-7-14)22-21-16(10-11-26(19)22)15-8-4-5-9-18(15)25-21/h1-9,12,25H,10-11,13H2.
What are the key properties of 5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione?
5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione has a molecular weight of 395.42 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione is sourced from PubChem (CID 102385556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).