13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C14H11N5O — CID 44546361

IUPAC13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1nccc(OC3CNC3)c12
InChIInChI=1S/C14H11N5O/c15-4-8-3-10-11(7-18-8)19-14-13(10)12(1-2-17-14)20-9-5-16-6-9/h1-3,7,9,16H,5-6H2,(H,17,19)
InChIKeyLTEUZRIYKIJJMV-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.33
Rot. Bonds2

About 13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 44546361) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is 13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

Compound Name13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID44546361
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1nccc(OC3CNC3)c12
InChIInChI=1S/C14H11N5O/c15-4-8-3-10-11(7-18-8)19-14-13(10)12(1-2-17-14)20-9-5-16-6-9/h1-3,7,9,16H,5-6H2,(H,17,19)
InChIKeyLTEUZRIYKIJJMV-UHFFFAOYSA-N
XLogP1.33
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The IUPAC name of 13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 44546361) is 13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.
What is the SMILES notation for 13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The canonical SMILES for 13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1nccc(OC3CNC3)c12.
What is the InChIKey of 13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is LTEUZRIYKIJJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O/c15-4-8-3-10-11(7-18-8)19-14-13(10)12(1-2-17-14)20-9-5-16-6-9/h1-3,7,9,16H,5-6H2,(H,17,19).
What are the key properties of 13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 265.28 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 44546361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).