5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene

C18H19NO — CID 138751423

IUPAC5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene
SMILESC1=CC=CC2=C(C=1)CCN(C1=CC=CCC=C1)COC2
InChIInChI=1S/C18H19NO/c1-2-7-11-18(10-6-1)19-13-12-16-8-4-3-5-9-17(16)14-20-15-19/h1,3,5-11H,2,12-15H2
InChIKeyRDJIWIWCOQOLRS-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.64
Rot. Bonds1

About 5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene

5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene (PubChem CID 138751423) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene.

Molecular Properties

Compound Name5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene
PubChem CID138751423
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene
SMILESC1=CC=CC2=C(C=1)CCN(C1=CC=CCC=C1)COC2
InChIInChI=1S/C18H19NO/c1-2-7-11-18(10-6-1)19-13-12-16-8-4-3-5-9-17(16)14-20-15-19/h1,3,5-11H,2,12-15H2
InChIKeyRDJIWIWCOQOLRS-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene?
The IUPAC name of 5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene (CID 138751423) is 5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene.
What is the SMILES notation for 5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene?
The canonical SMILES for 5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene is C1=CC=CC2=C(C=1)CCN(C1=CC=CCC=C1)COC2.
What is the InChIKey of 5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene?
The InChIKey is RDJIWIWCOQOLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-2-7-11-18(10-6-1)19-13-12-16-8-4-3-5-9-17(16)14-20-15-19/h1,3,5-11H,2,12-15H2.
What are the key properties of 5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene?
5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene has a molecular weight of 265.36 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohepta-1,3,6-trien-1-yl-3-oxa-5-azabicyclo[6.5.0]trideca-1(8),9,10,12-tetraene is sourced from PubChem (CID 138751423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).