ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate

C23H20N2O3 — CID 56696780

IUPACethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
SMILESCCOC(=O)N1NC2(c3ccccc3)OC1(c1ccccc1)c1ccccc12
InChIInChI=1S/C23H20N2O3/c1-2-27-21(26)25-23(18-13-7-4-8-14-18)20-16-10-9-15-19(20)22(24-25,28-23)17-11-5-3-6-12-17/h3-16,24H,2H2,1H3
InChIKeyVGORPZNDDVKCEJ-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.10
Rot. Bonds3

About ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate

ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate (PubChem CID 56696780) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Nameethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
PubChem CID56696780
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Nameethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
SMILESCCOC(=O)N1NC2(c3ccccc3)OC1(c1ccccc1)c1ccccc12
InChIInChI=1S/C23H20N2O3/c1-2-27-21(26)25-23(18-13-7-4-8-14-18)20-16-10-9-15-19(20)22(24-25,28-23)17-11-5-3-6-12-17/h3-16,24H,2H2,1H3
InChIKeyVGORPZNDDVKCEJ-UHFFFAOYSA-N
XLogP4.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The IUPAC name of ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate (CID 56696780) is ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate is CCOC(=O)N1NC2(c3ccccc3)OC1(c1ccccc1)c1ccccc12.
What is the InChIKey of ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
The InChIKey is VGORPZNDDVKCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-2-27-21(26)25-23(18-13-7-4-8-14-18)20-16-10-9-15-19(20)22(24-25,28-23)17-11-5-3-6-12-17/h3-16,24H,2H2,1H3.
What are the key properties of ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate?
ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,8-diphenyl-11-oxa-9,10-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 56696780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).