10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one

C15H17N3O3 — CID 11346726

IUPAC10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one
SMILESO=C1NCC(OC2CCCCO2)c2cc3cccnc3n21
InChIInChI=1S/C15H17N3O3/c19-15-17-9-12(21-13-5-1-2-7-20-13)11-8-10-4-3-6-16-14(10)18(11)15/h3-4,6,8,12-13H,1-2,5,7,9H2,(H,17,19)
InChIKeyPIKZZJSNWXIGRS-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.19
Rot. Bonds2

About 10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one

10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one (PubChem CID 11346726) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one.

Molecular Properties

Compound Name10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one
PubChem CID11346726
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one
SMILESO=C1NCC(OC2CCCCO2)c2cc3cccnc3n21
InChIInChI=1S/C15H17N3O3/c19-15-17-9-12(21-13-5-1-2-7-20-13)11-8-10-4-3-6-16-14(10)18(11)15/h3-4,6,8,12-13H,1-2,5,7,9H2,(H,17,19)
InChIKeyPIKZZJSNWXIGRS-UHFFFAOYSA-N
XLogP2.19
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one?
The IUPAC name of 10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one (CID 11346726) is 10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one.
What is the SMILES notation for 10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one?
The canonical SMILES for 10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one is O=C1NCC(OC2CCCCO2)c2cc3cccnc3n21.
What is the InChIKey of 10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one?
The InChIKey is PIKZZJSNWXIGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-15-17-9-12(21-13-5-1-2-7-20-13)11-8-10-4-3-6-16-14(10)18(11)15/h3-4,6,8,12-13H,1-2,5,7,9H2,(H,17,19).
What are the key properties of 10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one?
10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one has a molecular weight of 287.32 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one is sourced from PubChem (CID 11346726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).