2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol

C18H15NO2 — CID 68827913

IUPAC2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol
SMILESOCCn1cc2c(c1)-c1ccccc1Oc1ccccc1-2
InChIInChI=1S/C18H15NO2/c20-10-9-19-11-15-13-5-1-3-7-17(13)21-18-8-4-2-6-14(18)16(15)12-19/h1-8,11-12,20H,9-10H2
InChIKeyIVGPRHLYLHKDRU-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.92
Rot. Bonds2

About 2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol

2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol (PubChem CID 68827913) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol.

Molecular Properties

Compound Name2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol
PubChem CID68827913
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol
SMILESOCCn1cc2c(c1)-c1ccccc1Oc1ccccc1-2
InChIInChI=1S/C18H15NO2/c20-10-9-19-11-15-13-5-1-3-7-17(13)21-18-8-4-2-6-14(18)16(15)12-19/h1-8,11-12,20H,9-10H2
InChIKeyIVGPRHLYLHKDRU-UHFFFAOYSA-N
XLogP3.92
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol?
The IUPAC name of 2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol (CID 68827913) is 2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol.
What is the SMILES notation for 2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol?
The canonical SMILES for 2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol is OCCn1cc2c(c1)-c1ccccc1Oc1ccccc1-2.
What is the InChIKey of 2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol?
The InChIKey is IVGPRHLYLHKDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c20-10-9-19-11-15-13-5-1-3-7-17(13)21-18-8-4-2-6-14(18)16(15)12-19/h1-8,11-12,20H,9-10H2.
What are the key properties of 2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol?
2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol has a molecular weight of 277.32 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-4-yl)ethanol is sourced from PubChem (CID 68827913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).