3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene

C13H18N2O — CID 138568037

IUPAC3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene
SMILESCC1=CC2c3c(C)cnn3CCCCC2O1
InChIInChI=1S/C13H18N2O/c1-9-8-14-15-6-4-3-5-12-11(13(9)15)7-10(2)16-12/h7-8,11-12H,3-6H2,1-2H3
InChIKeyMHKCFJKXDKMUDV-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.76
Rot. Bonds

About 3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene

3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene (PubChem CID 138568037) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene.

Molecular Properties

Compound Name3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene
PubChem CID138568037
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene
SMILESCC1=CC2c3c(C)cnn3CCCCC2O1
InChIInChI=1S/C13H18N2O/c1-9-8-14-15-6-4-3-5-12-11(13(9)15)7-10(2)16-12/h7-8,11-12H,3-6H2,1-2H3
InChIKeyMHKCFJKXDKMUDV-UHFFFAOYSA-N
XLogP2.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene?
The IUPAC name of 3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene (CID 138568037) is 3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene.
What is the SMILES notation for 3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene?
The canonical SMILES for 3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene is CC1=CC2c3c(C)cnn3CCCCC2O1.
What is the InChIKey of 3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene?
The InChIKey is MHKCFJKXDKMUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-8-14-15-6-4-3-5-12-11(13(9)15)7-10(2)16-12/h7-8,11-12H,3-6H2,1-2H3.
What are the key properties of 3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene?
3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene has a molecular weight of 218.30 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dimethyl-12-oxa-5,6-diazatricyclo[9.3.0.02,6]tetradeca-2,4,13-triene is sourced from PubChem (CID 138568037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).