5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one

C12H15N3O2 — CID 90061166

IUPAC5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one
SMILESCc1cnc2c(c1)CN1CCOCC1C(=O)N2
InChIInChI=1S/C12H15N3O2/c1-8-4-9-6-15-2-3-17-7-10(15)12(16)14-11(9)13-5-8/h4-5,10H,2-3,6-7H2,1H3,(H,13,14,16)
InChIKeyYVOVNXTVXDPIKL-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.54
Rot. Bonds

About 5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one

5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one (PubChem CID 90061166) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one.

Molecular Properties

Compound Name5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one
PubChem CID90061166
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one
SMILESCc1cnc2c(c1)CN1CCOCC1C(=O)N2
InChIInChI=1S/C12H15N3O2/c1-8-4-9-6-15-2-3-17-7-10(15)12(16)14-11(9)13-5-8/h4-5,10H,2-3,6-7H2,1H3,(H,13,14,16)
InChIKeyYVOVNXTVXDPIKL-UHFFFAOYSA-N
XLogP0.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one?
The IUPAC name of 5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one (CID 90061166) is 5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one.
What is the SMILES notation for 5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one?
The canonical SMILES for 5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one is Cc1cnc2c(c1)CN1CCOCC1C(=O)N2.
What is the InChIKey of 5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one?
The InChIKey is YVOVNXTVXDPIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-4-9-6-15-2-3-17-7-10(15)12(16)14-11(9)13-5-8/h4-5,10H,2-3,6-7H2,1H3,(H,13,14,16).
What are the key properties of 5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one?
5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one has a molecular weight of 233.27 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one is sourced from PubChem (CID 90061166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).