dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate

C22H23NO4 — CID 164680766

IUPACdimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(-c3ccccc3)cc3c2N(CCC3)C1
InChIInChI=1S/C22H23NO4/c1-26-20(24)22(21(25)27-2)13-18-12-17(15-7-4-3-5-8-15)11-16-9-6-10-23(14-22)19(16)18/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3
InChIKeyRONCJVYJYBFEGI-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.99
Rot. Bonds3

About dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate

dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate (PubChem CID 164680766) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate
PubChem CID164680766
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namedimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(-c3ccccc3)cc3c2N(CCC3)C1
InChIInChI=1S/C22H23NO4/c1-26-20(24)22(21(25)27-2)13-18-12-17(15-7-4-3-5-8-15)11-16-9-6-10-23(14-22)19(16)18/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3
InChIKeyRONCJVYJYBFEGI-UHFFFAOYSA-N
XLogP2.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate?
The IUPAC name of dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate (CID 164680766) is dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate?
The canonical SMILES for dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(-c3ccccc3)cc3c2N(CCC3)C1.
What is the InChIKey of dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate?
The InChIKey is RONCJVYJYBFEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-26-20(24)22(21(25)27-2)13-18-12-17(15-7-4-3-5-8-15)11-16-9-6-10-23(14-22)19(16)18/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3.
What are the key properties of dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate?
dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3-dicarboxylate is sourced from PubChem (CID 164680766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).