3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene

C12H15NO — CID 161012551

IUPAC3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
SMILESc1cc2c3c(c1)COCC3CCNC2
InChIInChI=1S/C12H15NO/c1-2-9-6-13-5-4-11-8-14-7-10(3-1)12(9)11/h1-3,11,13H,4-8H2
InChIKeyTXHXQFCZQLXJAI-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.79
Rot. Bonds

About 3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene

3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene (PubChem CID 161012551) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene.

Molecular Properties

Compound Name3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
PubChem CID161012551
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
SMILESc1cc2c3c(c1)COCC3CCNC2
InChIInChI=1S/C12H15NO/c1-2-9-6-13-5-4-11-8-14-7-10(3-1)12(9)11/h1-3,11,13H,4-8H2
InChIKeyTXHXQFCZQLXJAI-UHFFFAOYSA-N
XLogP1.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene?
The IUPAC name of 3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene (CID 161012551) is 3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene.
What is the SMILES notation for 3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene?
The canonical SMILES for 3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene is c1cc2c3c(c1)COCC3CCNC2.
What is the InChIKey of 3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene?
The InChIKey is TXHXQFCZQLXJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-9-6-13-5-4-11-8-14-7-10(3-1)12(9)11/h1-3,11,13H,4-8H2.
What are the key properties of 3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene?
3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene has a molecular weight of 189.26 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene is sourced from PubChem (CID 161012551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).