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

C18H19NO — CID 72545289

IUPAC2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCc1ccc(C2COc3cccc4c3N2CCC4)cc1
InChIInChI=1S/C18H19NO/c1-13-7-9-14(10-8-13)16-12-20-17-6-2-4-15-5-3-11-19(16)18(15)17/h2,4,6-10,16H,3,5,11-12H2,1H3
InChIKeyVBGAFZICIIWJEC-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.88
Rot. Bonds1

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

2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 72545289) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID72545289
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCc1ccc(C2COc3cccc4c3N2CCC4)cc1
InChIInChI=1S/C18H19NO/c1-13-7-9-14(10-8-13)16-12-20-17-6-2-4-15-5-3-11-19(16)18(15)17/h2,4,6-10,16H,3,5,11-12H2,1H3
InChIKeyVBGAFZICIIWJEC-UHFFFAOYSA-N
XLogP3.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 72545289) is 2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is Cc1ccc(C2COc3cccc4c3N2CCC4)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is VBGAFZICIIWJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-13-7-9-14(10-8-13)16-12-20-17-6-2-4-15-5-3-11-19(16)18(15)17/h2,4,6-10,16H,3,5,11-12H2,1H3.
What are the key properties of 2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 265.36 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 72545289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).