5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene

C11H5N3O — CID 91079448

IUPAC5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene
SMILESC1=C2C=c3c(ccc4ocnc34)=C2N=N1
InChIInChI=1S/C11H5N3O/c1-2-9-11(12-5-15-9)8-3-6-4-13-14-10(6)7(1)8/h1-5H
InChIKeyXAKBOCMMFWXJPB-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.08
Rot. Bonds

About 5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene

5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene (PubChem CID 91079448) has the molecular formula C11H5N3O and a molecular weight of 195.18 g/mol. Its IUPAC name is 5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene.

Molecular Properties

Compound Name5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene
PubChem CID91079448
Molecular FormulaC11H5N3O
Molecular Weight195.18 g/mol
Exact Mass195.04
IUPAC Name5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene
SMILESC1=C2C=c3c(ccc4ocnc34)=C2N=N1
InChIInChI=1S/C11H5N3O/c1-2-9-11(12-5-15-9)8-3-6-4-13-14-10(6)7(1)8/h1-5H
InChIKeyXAKBOCMMFWXJPB-UHFFFAOYSA-N
XLogP1.08
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene?
The IUPAC name of 5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene (CID 91079448) is 5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene.
What is the SMILES notation for 5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene?
The canonical SMILES for 5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene is C1=C2C=c3c(ccc4ocnc34)=C2N=N1.
What is the InChIKey of 5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene?
The InChIKey is XAKBOCMMFWXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O/c1-2-9-11(12-5-15-9)8-3-6-4-13-14-10(6)7(1)8/h1-5H.
What are the key properties of 5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene?
5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene has a molecular weight of 195.18 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene is sourced from PubChem (CID 91079448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).