4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one

C12H15N3O2 — CID 81137688

IUPAC4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
SMILESCc1ccc2c(n1)N1CCOCC1CC(=O)N2
InChIInChI=1S/C12H15N3O2/c1-8-2-3-10-12(13-8)15-4-5-17-7-9(15)6-11(16)14-10/h2-3,9H,4-7H2,1H3,(H,14,16)
InChIKeyVOWINGVBKHRFFF-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.94
Rot. Bonds

About 4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one

4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one (PubChem CID 81137688) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
PubChem CID81137688
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
SMILESCc1ccc2c(n1)N1CCOCC1CC(=O)N2
InChIInChI=1S/C12H15N3O2/c1-8-2-3-10-12(13-8)15-4-5-17-7-9(15)6-11(16)14-10/h2-3,9H,4-7H2,1H3,(H,14,16)
InChIKeyVOWINGVBKHRFFF-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The IUPAC name of 4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one (CID 81137688) is 4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The canonical SMILES for 4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one is Cc1ccc2c(n1)N1CCOCC1CC(=O)N2.
What is the InChIKey of 4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The InChIKey is VOWINGVBKHRFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-2-3-10-12(13-8)15-4-5-17-7-9(15)6-11(16)14-10/h2-3,9H,4-7H2,1H3,(H,14,16).
What are the key properties of 4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one has a molecular weight of 233.27 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 81137688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).