3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene

C13H17NO — CID 70497539

IUPAC3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene
SMILESC1=CC2=C3OCCNC3CCCC2C=C1
InChIInChI=1S/C13H17NO/c1-2-6-11-10(4-1)5-3-7-12-13(11)15-9-8-14-12/h1-2,4,6,10,12,14H,3,5,7-9H2
InChIKeyWIRKNPRFLDEJDM-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.15
Rot. Bonds

About 3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene

3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene (PubChem CID 70497539) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene.

Molecular Properties

Compound Name3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene
PubChem CID70497539
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene
SMILESC1=CC2=C3OCCNC3CCCC2C=C1
InChIInChI=1S/C13H17NO/c1-2-6-11-10(4-1)5-3-7-12-13(11)15-9-8-14-12/h1-2,4,6,10,12,14H,3,5,7-9H2
InChIKeyWIRKNPRFLDEJDM-UHFFFAOYSA-N
XLogP2.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene?
The IUPAC name of 3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene (CID 70497539) is 3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene.
What is the SMILES notation for 3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene?
The canonical SMILES for 3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene is C1=CC2=C3OCCNC3CCCC2C=C1.
What is the InChIKey of 3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene?
The InChIKey is WIRKNPRFLDEJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-6-11-10(4-1)5-3-7-12-13(11)15-9-8-14-12/h1-2,4,6,10,12,14H,3,5,7-9H2.
What are the key properties of 3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene?
3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene has a molecular weight of 203.28 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1,12,14-triene is sourced from PubChem (CID 70497539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).