ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate

C17H13NO5 — CID 102203297

IUPACethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1c2c(c3n1CCc1ccccc1-3)C(=O)OC2=O
InChIInChI=1S/C17H13NO5/c1-2-22-17(21)14-12-11(15(19)23-16(12)20)13-10-6-4-3-5-9(10)7-8-18(13)14/h3-6H,2,7-8H2,1H3
InChIKeyJGMWCDCRYPETCF-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.20
Rot. Bonds2

About ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate

ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate (PubChem CID 102203297) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate
PubChem CID102203297
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Nameethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1c2c(c3n1CCc1ccccc1-3)C(=O)OC2=O
InChIInChI=1S/C17H13NO5/c1-2-22-17(21)14-12-11(15(19)23-16(12)20)13-10-6-4-3-5-9(10)7-8-18(13)14/h3-6H,2,7-8H2,1H3
InChIKeyJGMWCDCRYPETCF-UHFFFAOYSA-N
XLogP2.20
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate with MolForge

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Related Compounds

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CID 102363988
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ethyl 4,5-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 10331966
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ethyl 9H-xanthene-1-carboxylate
CID 53405461
ethyl 2-(12,14-dioxo-10-phenyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-1(15),2,4,6,10-pentaen-13-yl)acetate
CID 20855117
ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate
CID 10853204
ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate (CID 102203297) is ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate is CCOC(=O)c1c2c(c3n1CCc1ccccc1-3)C(=O)OC2=O.
What is the InChIKey of ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate?
The InChIKey is JGMWCDCRYPETCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-2-22-17(21)14-12-11(15(19)23-16(12)20)13-10-6-4-3-5-9(10)7-8-18(13)14/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate?
ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate has a molecular weight of 311.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13,15-dioxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(16),2,4,6,11-pentaene-11-carboxylate is sourced from PubChem (CID 102203297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).