ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate

C16H17NO4 — CID 163911801

IUPACethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(OC)cc3c1=O)CCC2
InChIInChI=1S/C16H17NO4/c1-3-21-16(19)13-9-17-6-4-5-10-7-11(20-2)8-12(14(10)17)15(13)18/h7-9H,3-6H2,1-2H3
InChIKeyQSTSDGXMYVRJLF-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.13
Rot. Bonds3

About ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate

ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate (PubChem CID 163911801) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
PubChem CID163911801
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Nameethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(OC)cc3c1=O)CCC2
InChIInChI=1S/C16H17NO4/c1-3-21-16(19)13-9-17-6-4-5-10-7-11(20-2)8-12(14(10)17)15(13)18/h7-9H,3-6H2,1-2H3
InChIKeyQSTSDGXMYVRJLF-UHFFFAOYSA-N
XLogP2.13
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate with MolForge

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Related Compounds

ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 143325328
ethyl 15-methoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate
CID 138970460
ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 163772550
ethyl 7-methoxy-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carboxylate
CID 20567393
ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate
CID 68943399
ethyl 5-methoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17),14-heptaene-11-carboxylate
CID 138970607
1-(cyclopropylmethyl)-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 82250070
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 15-ethoxy-12-oxo-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,10,13(17),14-heptaene-11-carboxylate
CID 138970459
ethyl 6-chloro-7-fluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 19755523
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The IUPAC name of ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate (CID 163911801) is ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The canonical SMILES for ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate is CCOC(=O)c1cn2c3c(cc(OC)cc3c1=O)CCC2.
What is the InChIKey of ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
The InChIKey is QSTSDGXMYVRJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-21-16(19)13-9-17-6-4-5-10-7-11(20-2)8-12(14(10)17)15(13)18/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate?
ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate is sourced from PubChem (CID 163911801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).