dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate

C18H15NO7 — CID 85224942

IUPACdimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C23OC1C(=O)CCN2C(=O)c1ccccc13
InChIInChI=1S/C18H15NO7/c1-24-16(22)12-13(17(23)25-2)18-10-6-4-3-5-9(10)15(21)19(18)8-7-11(20)14(12)26-18/h3-6,14H,7-8H2,1-2H3
InChIKeyOERUSDRBKYFJHS-UHFFFAOYSA-N
MW357.32 g/mol
LogP0.31
Rot. Bonds2

About dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate

dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate (PubChem CID 85224942) has the molecular formula C18H15NO7 and a molecular weight of 357.32 g/mol. Its IUPAC name is dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate
PubChem CID85224942
Molecular FormulaC18H15NO7
Molecular Weight357.32 g/mol
Exact Mass357.08
IUPAC Namedimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C23OC1C(=O)CCN2C(=O)c1ccccc13
InChIInChI=1S/C18H15NO7/c1-24-16(22)12-13(17(23)25-2)18-10-6-4-3-5-9(10)15(21)19(18)8-7-11(20)14(12)26-18/h3-6,14H,7-8H2,1-2H3
InChIKeyOERUSDRBKYFJHS-UHFFFAOYSA-N
XLogP0.31
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate?
The IUPAC name of dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate (CID 85224942) is dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate.
What is the SMILES notation for dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate?
The canonical SMILES for dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate is COC(=O)C1=C(C(=O)OC)C23OC1C(=O)CCN2C(=O)c1ccccc13.
What is the InChIKey of dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate?
The InChIKey is OERUSDRBKYFJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7/c1-24-16(22)12-13(17(23)25-2)18-10-6-4-3-5-9(10)15(21)19(18)8-7-11(20)14(12)26-18/h3-6,14H,7-8H2,1-2H3.
What are the key properties of dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate?
dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate has a molecular weight of 357.32 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate is sourced from PubChem (CID 85224942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).