11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C18H16N4O2 — CID 59507091

IUPAC11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCC(C)c1ccc(CN2C(=O)c3cnc4[nH]ncc4c3C2=O)cc1
InChIInChI=1S/C18H16N4O2/c1-10(2)12-5-3-11(4-6-12)9-22-17(23)14-7-19-16-13(8-20-21-16)15(14)18(22)24/h3-8,10H,9H2,1-2H3,(H,19,20,21)
InChIKeyGLZFABMUVBNXGX-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.88
Rot. Bonds3

About 11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 59507091) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID59507091
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCC(C)c1ccc(CN2C(=O)c3cnc4[nH]ncc4c3C2=O)cc1
InChIInChI=1S/C18H16N4O2/c1-10(2)12-5-3-11(4-6-12)9-22-17(23)14-7-19-16-13(8-20-21-16)15(14)18(22)24/h3-8,10H,9H2,1-2H3,(H,19,20,21)
InChIKeyGLZFABMUVBNXGX-UHFFFAOYSA-N
XLogP2.88
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione 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 11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 59507091) is 11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is CC(C)c1ccc(CN2C(=O)c3cnc4[nH]ncc4c3C2=O)cc1.
What is the InChIKey of 11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is GLZFABMUVBNXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-10(2)12-5-3-11(4-6-12)9-22-17(23)14-7-19-16-13(8-20-21-16)15(14)18(22)24/h3-8,10H,9H2,1-2H3,(H,19,20,21).
What are the key properties of 11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 320.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-propan-2-ylphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 59507091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).