3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione

C21H15NO4 — CID 56625040

IUPAC3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione
SMILESCCc1c(-c2ccc(OC)cc2)c2c3c(c4cccc1n42)C(=O)OC3=O
InChIInChI=1S/C21H15NO4/c1-3-13-14-5-4-6-15-17-18(21(24)26-20(17)23)19(22(14)15)16(13)11-7-9-12(25-2)10-8-11/h4-10H,3H2,1-2H3
InChIKeyJONWSGVSZYMUQI-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.08
Rot. Bonds3

About 3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione

3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione (PubChem CID 56625040) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione.

Molecular Properties

Compound Name3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione
PubChem CID56625040
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione
SMILESCCc1c(-c2ccc(OC)cc2)c2c3c(c4cccc1n42)C(=O)OC3=O
InChIInChI=1S/C21H15NO4/c1-3-13-14-5-4-6-15-17-18(21(24)26-20(17)23)19(22(14)15)16(13)11-7-9-12(25-2)10-8-11/h4-10H,3H2,1-2H3
InChIKeyJONWSGVSZYMUQI-UHFFFAOYSA-N
XLogP4.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.08
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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Related Compounds

Dimethyl 3-phenylpyrrolo(2,1,5-cd)indolizine-1,2-dicarboxylate
CID 287811
Ethyl 2-(4-methoxyphenyl)indolizine-1-carboxylate
CID 2763434
Methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate
CID 10923795
Methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate
CID 11046370
Dimethyl 6-methyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,5-dicarboxylate
CID 12216697
Dimethyl pyrrolo[2,1,5-cd]indolizine-1,2-dicarboxylate
CID 12581063
6-Ethyl-5-(4-fluorophenyl)-9-methoxy-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
CID 17919829
Dimethyl 6-ethyl-5-(4-fluorophenyl)-9-methoxy-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
CID 18780627
6-Ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
CID 18780630
Dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
CID 18780639
Methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate
CID 10968269
Methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate
CID 13449074

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione?
The IUPAC name of 3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione (CID 56625040) is 3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione.
What is the SMILES notation for 3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione?
The canonical SMILES for 3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione is CCc1c(-c2ccc(OC)cc2)c2c3c(c4cccc1n42)C(=O)OC3=O.
What is the InChIKey of 3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione?
The InChIKey is JONWSGVSZYMUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c1-3-13-14-5-4-6-15-17-18(21(24)26-20(17)23)19(22(14)15)16(13)11-7-9-12(25-2)10-8-11/h4-10H,3H2,1-2H3.
What are the key properties of 3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione?
3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione has a molecular weight of 345.35 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione is sourced from PubChem (CID 56625040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).