5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C12H15N3O2 — CID 106471783

IUPAC5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCCc1cc2nc3c(c(=O)n2[nH]1)COCC3
InChIInChI=1S/C12H15N3O2/c1-2-3-8-6-11-13-10-4-5-17-7-9(10)12(16)15(11)14-8/h6,14H,2-5,7H2,1H3
InChIKeyOEAHXBKKYCVGSK-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.05
Rot. Bonds2

About 5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 106471783) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID106471783
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCCc1cc2nc3c(c(=O)n2[nH]1)COCC3
InChIInChI=1S/C12H15N3O2/c1-2-3-8-6-11-13-10-4-5-17-7-9(10)12(16)15(11)14-8/h6,14H,2-5,7H2,1H3
InChIKeyOEAHXBKKYCVGSK-UHFFFAOYSA-N
XLogP1.05
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 106471783) is 5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCCc1cc2nc3c(c(=O)n2[nH]1)COCC3.
What is the InChIKey of 5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is OEAHXBKKYCVGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-3-8-6-11-13-10-4-5-17-7-9(10)12(16)15(11)14-8/h6,14H,2-5,7H2,1H3.
What are the key properties of 5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 233.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 106471783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).