8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene

C14H11N3O — CID 59490807

IUPAC8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene
SMILESc1ccc2c(c1)OCCc1cnc3[nH]ncc3c1-2
InChIInChI=1S/C14H11N3O/c1-2-4-12-10(3-1)13-9(5-6-18-12)7-15-14-11(13)8-16-17-14/h1-4,7-8H,5-6H2,(H,15,16,17)
InChIKeyHYXIKBLYONHYAY-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.56
Rot. Bonds

About 8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene

8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene (PubChem CID 59490807) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene.

Molecular Properties

Compound Name8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene
PubChem CID59490807
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene
SMILESc1ccc2c(c1)OCCc1cnc3[nH]ncc3c1-2
InChIInChI=1S/C14H11N3O/c1-2-4-12-10(3-1)13-9(5-6-18-12)7-15-14-11(13)8-16-17-14/h1-4,7-8H,5-6H2,(H,15,16,17)
InChIKeyHYXIKBLYONHYAY-UHFFFAOYSA-N
XLogP2.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene?
The IUPAC name of 8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene (CID 59490807) is 8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene.
What is the SMILES notation for 8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene?
The canonical SMILES for 8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene is c1ccc2c(c1)OCCc1cnc3[nH]ncc3c1-2.
What is the InChIKey of 8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene?
The InChIKey is HYXIKBLYONHYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c1-2-4-12-10(3-1)13-9(5-6-18-12)7-15-14-11(13)8-16-17-14/h1-4,7-8H,5-6H2,(H,15,16,17).
What are the key properties of 8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene?
8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene has a molecular weight of 237.26 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-13,15,16-triazatetracyclo[9.7.0.02,7.014,18]octadeca-1(18),2,4,6,11,13,16-heptaene is sourced from PubChem (CID 59490807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).