2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene

C16H13NO — CID 175794563

IUPAC2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene
SMILESC1=Cc2ccccc2Oc2ccccc2C=CN1
InChIInChI=1S/C16H13NO/c1-3-7-15-13(5-1)9-11-17-12-10-14-6-2-4-8-16(14)18-15/h1-12,17H
InChIKeyJKAPXERIEWQPFL-UHFFFAOYSA-N
MW235.29 g/mol
LogP4.02
Rot. Bonds

About 2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene

2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene (PubChem CID 175794563) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene.

Molecular Properties

Compound Name2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene
PubChem CID175794563
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene
SMILESC1=Cc2ccccc2Oc2ccccc2C=CN1
InChIInChI=1S/C16H13NO/c1-3-7-15-13(5-1)9-11-17-12-10-14-6-2-4-8-16(14)18-15/h1-12,17H
InChIKeyJKAPXERIEWQPFL-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene?
The IUPAC name of 2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene (CID 175794563) is 2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene.
What is the SMILES notation for 2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene?
The canonical SMILES for 2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene is C1=Cc2ccccc2Oc2ccccc2C=CN1.
What is the InChIKey of 2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene?
The InChIKey is JKAPXERIEWQPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c1-3-7-15-13(5-1)9-11-17-12-10-14-6-2-4-8-16(14)18-15/h1-12,17H.
What are the key properties of 2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene?
2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene has a molecular weight of 235.29 g/mol, XLogP of 4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene is sourced from PubChem (CID 175794563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).