9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene

C13H9N3O — CID 46904962

IUPAC9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene
SMILESc1ccc2c(c1)COc1c3ncccc3nn1-2
InChIInChI=1S/C13H9N3O/c1-2-6-11-9(4-1)8-17-13-12-10(15-16(11)13)5-3-7-14-12/h1-7H,8H2
InChIKeyUKNGZCWWROBLQU-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.31
Rot. Bonds

About 9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene

9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene (PubChem CID 46904962) has the molecular formula C13H9N3O and a molecular weight of 223.24 g/mol. Its IUPAC name is 9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene.

Molecular Properties

Compound Name9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene
PubChem CID46904962
Molecular FormulaC13H9N3O
Molecular Weight223.24 g/mol
Exact Mass223.07
IUPAC Name9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene
SMILESc1ccc2c(c1)COc1c3ncccc3nn1-2
InChIInChI=1S/C13H9N3O/c1-2-6-11-9(4-1)8-17-13-12-10(15-16(11)13)5-3-7-14-12/h1-7H,8H2
InChIKeyUKNGZCWWROBLQU-UHFFFAOYSA-N
XLogP2.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene?
The IUPAC name of 9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene (CID 46904962) is 9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene.
What is the SMILES notation for 9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene?
The canonical SMILES for 9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene is c1ccc2c(c1)COc1c3ncccc3nn1-2.
What is the InChIKey of 9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene?
The InChIKey is UKNGZCWWROBLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O/c1-2-6-11-9(4-1)8-17-13-12-10(15-16(11)13)5-3-7-14-12/h1-7H,8H2.
What are the key properties of 9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene?
9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene has a molecular weight of 223.24 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-1,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,12,14,16-heptaene is sourced from PubChem (CID 46904962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).