4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene

C12H17N3O — CID 138039511

IUPAC4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
SMILESCOC1CC2CNCc3cccnc3N2C1
InChIInChI=1S/C12H17N3O/c1-16-11-5-10-7-13-6-9-3-2-4-14-12(9)15(10)8-11/h2-4,10-11,13H,5-8H2,1H3
InChIKeyWPKSFHANAPZGTQ-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.78
Rot. Bonds1

About 4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene

4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene (PubChem CID 138039511) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene.

Molecular Properties

Compound Name4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
PubChem CID138039511
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
SMILESCOC1CC2CNCc3cccnc3N2C1
InChIInChI=1S/C12H17N3O/c1-16-11-5-10-7-13-6-9-3-2-4-14-12(9)15(10)8-11/h2-4,10-11,13H,5-8H2,1H3
InChIKeyWPKSFHANAPZGTQ-UHFFFAOYSA-N
XLogP0.78
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The IUPAC name of 4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene (CID 138039511) is 4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene.
What is the SMILES notation for 4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The canonical SMILES for 4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene is COC1CC2CNCc3cccnc3N2C1.
What is the InChIKey of 4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The InChIKey is WPKSFHANAPZGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-16-11-5-10-7-13-6-9-3-2-4-14-12(9)15(10)8-11/h2-4,10-11,13H,5-8H2,1H3.
What are the key properties of 4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene has a molecular weight of 219.29 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene is sourced from PubChem (CID 138039511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).