2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene

C14H14N2O — CID 12610237

IUPAC2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
SMILESc1ccc2c(c1)NCCNc1ccccc1O2
InChIInChI=1S/C14H14N2O/c1-3-7-13-11(5-1)15-9-10-16-12-6-2-4-8-14(12)17-13/h1-8,15-16H,9-10H2
InChIKeyLRNUMEJPXYHIGZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.32
Rot. Bonds

About 2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene

2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene (PubChem CID 12610237) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene.

Molecular Properties

Compound Name2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
PubChem CID12610237
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
SMILESc1ccc2c(c1)NCCNc1ccccc1O2
InChIInChI=1S/C14H14N2O/c1-3-7-13-11(5-1)15-9-10-16-12-6-2-4-8-14(12)17-13/h1-8,15-16H,9-10H2
InChIKeyLRNUMEJPXYHIGZ-UHFFFAOYSA-N
XLogP3.32
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene?
The IUPAC name of 2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene (CID 12610237) is 2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene.
What is the SMILES notation for 2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene?
The canonical SMILES for 2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene is c1ccc2c(c1)NCCNc1ccccc1O2.
What is the InChIKey of 2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene?
The InChIKey is LRNUMEJPXYHIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-3-7-13-11(5-1)15-9-10-16-12-6-2-4-8-14(12)17-13/h1-8,15-16H,9-10H2.
What are the key properties of 2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene?
2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene has a molecular weight of 226.28 g/mol, XLogP of 3.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene is sourced from PubChem (CID 12610237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).