8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile

C17H11N3O — CID 755829

IUPAC8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)N1CCCc3cccc(c31)O2
InChIInChI=1S/C17H11N3O/c18-9-12-7-14-16(8-13(12)10-19)21-15-5-1-3-11-4-2-6-20(14)17(11)15/h1,3,5,7-8H,2,4,6H2
InChIKeyGNWQTJGOOIGMOA-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.62
Rot. Bonds

About 8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile

8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile (PubChem CID 755829) has the molecular formula C17H11N3O and a molecular weight of 273.30 g/mol. Its IUPAC name is 8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile.

Molecular Properties

Compound Name8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile
PubChem CID755829
Molecular FormulaC17H11N3O
Molecular Weight273.30 g/mol
Exact Mass273.09
IUPAC Name8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile
SMILESN#Cc1cc2c(cc1C#N)N1CCCc3cccc(c31)O2
InChIInChI=1S/C17H11N3O/c18-9-12-7-14-16(8-13(12)10-19)21-15-5-1-3-11-4-2-6-20(14)17(11)15/h1,3,5,7-8H,2,4,6H2
InChIKeyGNWQTJGOOIGMOA-UHFFFAOYSA-N
XLogP3.62
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

Analyze 8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile with MolForge

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Related Compounds

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12H-Benzo(a)phenoxazine, 12-methyl-
CID 243194
2-Phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
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3-Methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 72545532

Frequently Asked Questions

What is the IUPAC name of 8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile?
The IUPAC name of 8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile (CID 755829) is 8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile.
What is the SMILES notation for 8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile?
The canonical SMILES for 8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile is N#Cc1cc2c(cc1C#N)N1CCCc3cccc(c31)O2.
What is the InChIKey of 8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile?
The InChIKey is GNWQTJGOOIGMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O/c18-9-12-7-14-16(8-13(12)10-19)21-15-5-1-3-11-4-2-6-20(14)17(11)15/h1,3,5,7-8H,2,4,6H2.
What are the key properties of 8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile?
8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile has a molecular weight of 273.30 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile is sourced from PubChem (CID 755829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).