2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one

C12H11NO4 — CID 11776141

IUPAC2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one
SMILESO=C1c2cc3c(cc2OC2CCCN12)OCO3
InChIInChI=1S/C12H11NO4/c14-12-7-4-9-10(16-6-15-9)5-8(7)17-11-2-1-3-13(11)12/h4-5,11H,1-3,6H2
InChIKeyWZQFQMSIKBJIGT-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.37
Rot. Bonds

About 2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one

2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one (PubChem CID 11776141) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one.

Molecular Properties

Compound Name2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one
PubChem CID11776141
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one
SMILESO=C1c2cc3c(cc2OC2CCCN12)OCO3
InChIInChI=1S/C12H11NO4/c14-12-7-4-9-10(16-6-15-9)5-8(7)17-11-2-1-3-13(11)12/h4-5,11H,1-3,6H2
InChIKeyWZQFQMSIKBJIGT-UHFFFAOYSA-N
XLogP1.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one?
The IUPAC name of 2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one (CID 11776141) is 2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one.
What is the SMILES notation for 2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one?
The canonical SMILES for 2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one is O=C1c2cc3c(cc2OC2CCCN12)OCO3.
What is the InChIKey of 2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one?
The InChIKey is WZQFQMSIKBJIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-12-7-4-9-10(16-6-15-9)5-8(7)17-11-2-1-3-13(11)12/h4-5,11H,1-3,6H2.
What are the key properties of 2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one?
2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one has a molecular weight of 233.22 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one is sourced from PubChem (CID 11776141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).