4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one

C13H9N3O2 — CID 177333537

IUPAC4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one
SMILESO=C1c2cccnc2OC=C2c3ccc([nH]3)CN12
InChIInChI=1S/C13H9N3O2/c17-13-9-2-1-5-14-12(9)18-7-11-10-4-3-8(15-10)6-16(11)13/h1-5,7,15H,6H2
InChIKeySTJCIXZCNLAOJR-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.76
Rot. Bonds

About 4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one

4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one (PubChem CID 177333537) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one.

Molecular Properties

Compound Name4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one
PubChem CID177333537
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one
SMILESO=C1c2cccnc2OC=C2c3ccc([nH]3)CN12
InChIInChI=1S/C13H9N3O2/c17-13-9-2-1-5-14-12(9)18-7-11-10-4-3-8(15-10)6-16(11)13/h1-5,7,15H,6H2
InChIKeySTJCIXZCNLAOJR-UHFFFAOYSA-N
XLogP1.76
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one?
The IUPAC name of 4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one (CID 177333537) is 4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one.
What is the SMILES notation for 4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one?
The canonical SMILES for 4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one is O=C1c2cccnc2OC=C2c3ccc([nH]3)CN12.
What is the InChIKey of 4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one?
The InChIKey is STJCIXZCNLAOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c17-13-9-2-1-5-14-12(9)18-7-11-10-4-3-8(15-10)6-16(11)13/h1-5,7,15H,6H2.
What are the key properties of 4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one?
4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one has a molecular weight of 239.23 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-1(16),2,5(10),6,8,14-hexaen-11-one is sourced from PubChem (CID 177333537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).