14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C13H16N2O2 — CID 163022198

IUPAC14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCc1ccc2c(c1)N1C(=O)OCC1CCNC2
InChIInChI=1S/C13H16N2O2/c1-9-2-3-10-7-14-5-4-11-8-17-13(16)15(11)12(10)6-9/h2-3,6,11,14H,4-5,7-8H2,1H3
InChIKeyRFAGPPBTGUMDMS-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.81
Rot. Bonds

About 14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 163022198) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

Compound Name14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID163022198
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCc1ccc2c(c1)N1C(=O)OCC1CCNC2
InChIInChI=1S/C13H16N2O2/c1-9-2-3-10-7-14-5-4-11-8-17-13(16)15(11)12(10)6-9/h2-3,6,11,14H,4-5,7-8H2,1H3
InChIKeyRFAGPPBTGUMDMS-UHFFFAOYSA-N
XLogP1.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The IUPAC name of 14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 163022198) is 14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.
What is the SMILES notation for 14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The canonical SMILES for 14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is Cc1ccc2c(c1)N1C(=O)OCC1CCNC2.
What is the InChIKey of 14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is RFAGPPBTGUMDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-2-3-10-7-14-5-4-11-8-17-13(16)15(11)12(10)6-9/h2-3,6,11,14H,4-5,7-8H2,1H3.
What are the key properties of 14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 163022198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).