2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C17H17NO — CID 72545288

IUPAC2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESc1ccc(C2COc3cccc4c3N2CCC4)cc1
InChIInChI=1S/C17H17NO/c1-2-6-13(7-3-1)15-12-19-16-10-4-8-14-9-5-11-18(15)17(14)16/h1-4,6-8,10,15H,5,9,11-12H2
InChIKeyASUPFWMEGZDVRI-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.57
Rot. Bonds1

About 2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 72545288) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID72545288
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESc1ccc(C2COc3cccc4c3N2CCC4)cc1
InChIInChI=1S/C17H17NO/c1-2-6-13(7-3-1)15-12-19-16-10-4-8-14-9-5-11-18(15)17(14)16/h1-4,6-8,10,15H,5,9,11-12H2
InChIKeyASUPFWMEGZDVRI-UHFFFAOYSA-N
XLogP3.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 72545288) is 2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is c1ccc(C2COc3cccc4c3N2CCC4)cc1.
What is the InChIKey of 2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is ASUPFWMEGZDVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-2-6-13(7-3-1)15-12-19-16-10-4-8-14-9-5-11-18(15)17(14)16/h1-4,6-8,10,15H,5,9,11-12H2.
What are the key properties of 2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 251.33 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 72545288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).