5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone

C17H18N2O4 — CID 158002105

IUPAC5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone
SMILESCC(C)N1C(=O)C2=CCC3=C(C=C2C1=O)C(=O)N(C(C)C)C3=O
InChIInChI=1S/C17H18N2O4/c1-8(2)18-14(20)10-5-6-11-13(7-12(10)16(18)22)17(23)19(9(3)4)15(11)21/h5,7-9H,6H2,1-4H3
InChIKeyFDVYAGRSSJRABG-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.09
Rot. Bonds2

About 5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone

5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone (PubChem CID 158002105) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone.

Molecular Properties

Compound Name5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone
PubChem CID158002105
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone
SMILESCC(C)N1C(=O)C2=CCC3=C(C=C2C1=O)C(=O)N(C(C)C)C3=O
InChIInChI=1S/C17H18N2O4/c1-8(2)18-14(20)10-5-6-11-13(7-12(10)16(18)22)17(23)19(9(3)4)15(11)21/h5,7-9H,6H2,1-4H3
InChIKeyFDVYAGRSSJRABG-UHFFFAOYSA-N
XLogP1.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone 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 5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone?
The IUPAC name of 5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone (CID 158002105) is 5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone.
What is the SMILES notation for 5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone?
The canonical SMILES for 5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone is CC(C)N1C(=O)C2=CCC3=C(C=C2C1=O)C(=O)N(C(C)C)C3=O.
What is the InChIKey of 5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone?
The InChIKey is FDVYAGRSSJRABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-8(2)18-14(20)10-5-6-11-13(7-12(10)16(18)22)17(23)19(9(3)4)15(11)21/h5,7-9H,6H2,1-4H3.
What are the key properties of 5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone?
5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone has a molecular weight of 314.34 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-di(propan-2-yl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone is sourced from PubChem (CID 158002105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).