ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate

C20H15NO3 — CID 135029591

IUPACethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1ccccc1c(=O)n1cccc21
InChIInChI=1S/C20H15NO3/c1-2-24-20(23)13-9-10-15-17(12-13)14-6-3-4-7-16(14)19(22)21-11-5-8-18(15)21/h3-12H,2H2,1H3
InChIKeyMXZQTDWGDIGTNA-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.78
Rot. Bonds2

About ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate

ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate (PubChem CID 135029591) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate
PubChem CID135029591
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Nameethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1ccccc1c(=O)n1cccc21
InChIInChI=1S/C20H15NO3/c1-2-24-20(23)13-9-10-15-17(12-13)14-6-3-4-7-16(14)19(22)21-11-5-8-18(15)21/h3-12H,2H2,1H3
InChIKeyMXZQTDWGDIGTNA-UHFFFAOYSA-N
XLogP3.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate with MolForge

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Related Compounds

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ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
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ethyl 3-ethylindolizine-1-carboxylate
CID 3747254
ethyl 1-hydroxyphenanthrene-3-carboxylate
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diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate
CID 165352312
ethyl 3-fluoropyrido[1,2-b]isoindole-6-carboxylate
CID 122209885
(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate
CID 53092804

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate?
The IUPAC name of ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate (CID 135029591) is ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate.
What is the SMILES notation for ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate?
The canonical SMILES for ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate is CCOC(=O)c1ccc2c(c1)c1ccccc1c(=O)n1cccc21.
What is the InChIKey of ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate?
The InChIKey is MXZQTDWGDIGTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c1-2-24-20(23)13-9-10-15-17(12-13)14-6-3-4-7-16(14)19(22)21-11-5-8-18(15)21/h3-12H,2H2,1H3.
What are the key properties of ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate?
ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),2,4,8,10,12,15,17-octaene-16-carboxylate is sourced from PubChem (CID 135029591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).