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

C21H19NO — CID 72545290

IUPAC2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESc1cc2c3c(c1)OCC(c1cccc4ccccc14)N3CCC2
InChIInChI=1S/C21H19NO/c1-2-10-17-15(6-1)7-3-11-18(17)19-14-23-20-12-4-8-16-9-5-13-22(19)21(16)20/h1-4,6-8,10-12,19H,5,9,13-14H2
InChIKeyYRXOHVJCOQECFS-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.73
Rot. Bonds1

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

2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 72545290) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID72545290
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESc1cc2c3c(c1)OCC(c1cccc4ccccc14)N3CCC2
InChIInChI=1S/C21H19NO/c1-2-10-17-15(6-1)7-3-11-18(17)19-14-23-20-12-4-8-16-9-5-13-22(19)21(16)20/h1-4,6-8,10-12,19H,5,9,13-14H2
InChIKeyYRXOHVJCOQECFS-UHFFFAOYSA-N
XLogP4.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 72545290) is 2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is c1cc2c3c(c1)OCC(c1cccc4ccccc14)N3CCC2.
What is the InChIKey of 2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is YRXOHVJCOQECFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-2-10-17-15(6-1)7-3-11-18(17)19-14-23-20-12-4-8-16-9-5-13-22(19)21(16)20/h1-4,6-8,10-12,19H,5,9,13-14H2.
What are the key properties of 2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 301.39 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 72545290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).