4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione

C16H11N3O2 — CID 2916457

IUPAC4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione
SMILESO=C1c2nc3ccccn3c2C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H11N3O2/c20-15-13-14(18-9-5-4-8-12(18)17-13)16(21)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyWKZFMZUYWKGOBT-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.13
Rot. Bonds2

About 4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione

4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione (PubChem CID 2916457) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione.

Molecular Properties

Compound Name4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione
PubChem CID2916457
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione
SMILESO=C1c2nc3ccccn3c2C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H11N3O2/c20-15-13-14(18-9-5-4-8-12(18)17-13)16(21)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyWKZFMZUYWKGOBT-UHFFFAOYSA-N
XLogP2.13
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-Benzyl-7-methyl-3-propyl-1H,8H-imidazo(2,1-f)purine-2,4-dione
CID 11209919
N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
2-(4-Fluorophenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 712408
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-ethyl-5-phenyl-
CID 3071939
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-methyl-5-phenyl-
CID 3071959
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-5-phenyl-3-propyl-
CID 3071969
1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
Imidazopyridine 18a
CID 5329351
5-(Azetidine-1-carbonyl)-2,3-dimethyl-3H-imidazole-4-carboxylic acid [2-(1-methyl-4-phenyl-1H-imidazol-2-yl)-ethyl]-amide
CID 71288703
4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 51000508

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione?
The IUPAC name of 4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione (CID 2916457) is 4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione.
What is the SMILES notation for 4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione?
The canonical SMILES for 4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione is O=C1c2nc3ccccn3c2C(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione?
The InChIKey is WKZFMZUYWKGOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c20-15-13-14(18-9-5-4-8-12(18)17-13)16(21)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione?
4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione has a molecular weight of 277.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-3,5-dione is sourced from PubChem (CID 2916457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).