2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C13H10N4O2 — CID 18548573

IUPAC2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccno3)nc3cccc1c32
InChIInChI=1S/C13H10N4O2/c18-13-8-2-1-3-9-11(8)17(7-6-14-13)12(16-9)10-4-5-15-19-10/h1-5H,6-7H2,(H,14,18)
InChIKeyKQBPMBNTNKJDQR-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.43
Rot. Bonds1

About 2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548573) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548573
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccno3)nc3cccc1c32
InChIInChI=1S/C13H10N4O2/c18-13-8-2-1-3-9-11(8)17(7-6-14-13)12(16-9)10-4-5-15-19-10/h1-5H,6-7H2,(H,14,18)
InChIKeyKQBPMBNTNKJDQR-UHFFFAOYSA-N
XLogP1.43
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548573) is 2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccno3)nc3cccc1c32.
What is the InChIKey of 2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is KQBPMBNTNKJDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c18-13-8-2-1-3-9-11(8)17(7-6-14-13)12(16-9)10-4-5-15-19-10/h1-5H,6-7H2,(H,14,18).
What are the key properties of 2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 254.25 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 18548573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).