13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

C20H18N4O2 — CID 3813724

IUPAC13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccccc1)O3
InChIInChI=1S/C20H18N4O2/c21-11-18(12-22)16(14-7-3-1-4-8-14)25-20-10-6-2-5-9-15(20)19(18,13-23)17(24)26-20/h1,3-4,7-8,15-16,24H,2,5-6,9-10H2/b24-17+
InChIKeyDSWYUGSSEJEZIF-JJIBRWJFSA-N
MW346.39 g/mol
LogP3.59
Rot. Bonds1

About 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (PubChem CID 3813724) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.

Molecular Properties

Compound Name13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
PubChem CID3813724
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccccc1)O3
InChIInChI=1S/C20H18N4O2/c21-11-18(12-22)16(14-7-3-1-4-8-14)25-20-10-6-2-5-9-15(20)19(18,13-23)17(24)26-20/h1,3-4,7-8,15-16,24H,2,5-6,9-10H2/b24-17+
InChIKeyDSWYUGSSEJEZIF-JJIBRWJFSA-N
XLogP3.59
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile 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

CID 572187
CID 572187
CID 3833263
CID 3833263
CID 3844330
CID 3844330
CID 4637120
CID 4637120
CID 387810
CID 387810
CID 387804
CID 387804
CID 3286761
CID 3286761
CID 3752641
CID 3752641
CID 3353957
CID 3353957
CID 4466882
CID 4466882
CID 142765444
CID 142765444
CID 538889
CID 538889

Frequently Asked Questions

What is the IUPAC name of 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The IUPAC name of 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (CID 3813724) is 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.
What is the SMILES notation for 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The canonical SMILES for 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is [H]/N=C1/OC23CCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccccc1)O3.
What is the InChIKey of 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The InChIKey is DSWYUGSSEJEZIF-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H18N4O2/c21-11-18(12-22)16(14-7-3-1-4-8-14)25-20-10-6-2-5-9-15(20)19(18,13-23)17(24)26-20/h1,3-4,7-8,15-16,24H,2,5-6,9-10H2/b24-17+.
What are the key properties of 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-imino-10-phenyl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is sourced from PubChem (CID 3813724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).