ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate

C19H17NO2 — CID 177394810

IUPACethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate
SMILESCCOC(=O)c1[nH]cc2c3ccc(c12)C(c1ccccc1)C3
InChIInChI=1S/C19H17NO2/c1-2-22-19(21)18-17-14-9-8-13(16(17)11-20-18)10-15(14)12-6-4-3-5-7-12/h3-9,11,15,20H,2,10H2,1H3
InChIKeyRZNITQHSSYUUTF-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.03
Rot. Bonds3

About ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate

ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate (PubChem CID 177394810) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate
PubChem CID177394810
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Nameethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate
SMILESCCOC(=O)c1[nH]cc2c3ccc(c12)C(c1ccccc1)C3
InChIInChI=1S/C19H17NO2/c1-2-22-19(21)18-17-14-9-8-13(16(17)11-20-18)10-15(14)12-6-4-3-5-7-12/h3-9,11,15,20H,2,10H2,1H3
InChIKeyRZNITQHSSYUUTF-UHFFFAOYSA-N
XLogP4.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate?
The IUPAC name of ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate (CID 177394810) is ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate?
The canonical SMILES for ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate is CCOC(=O)c1[nH]cc2c3ccc(c12)C(c1ccccc1)C3.
What is the InChIKey of ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate?
The InChIKey is RZNITQHSSYUUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-2-22-19(21)18-17-14-9-8-13(16(17)11-20-18)10-15(14)12-6-4-3-5-7-12/h3-9,11,15,20H,2,10H2,1H3.
What are the key properties of ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate?
ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate is sourced from PubChem (CID 177394810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).