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

C18H13N3O — CID 661203

IUPAC16-methyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile
SMILESCC1CCc2cccc3c2N1c1cc(C#N)c(C#N)cc1O3
InChIInChI=1S/C18H13N3O/c1-11-5-6-12-3-2-4-16-18(12)21(11)15-7-13(9-19)14(10-20)8-17(15)22-16/h2-4,7-8,11H,5-6H2,1H3
InChIKeyJCYACCBTORWINZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP4.01
Rot. Bonds

About 16-methyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile

16-methyl-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 661203) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is 16-methyl-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 Name16-methyl-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 CID661203
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name16-methyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile
SMILESCC1CCc2cccc3c2N1c1cc(C#N)c(C#N)cc1O3
InChIInChI=1S/C18H13N3O/c1-11-5-6-12-3-2-4-16-18(12)21(11)15-7-13(9-19)14(10-20)8-17(15)22-16/h2-4,7-8,11H,5-6H2,1H3
InChIKeyJCYACCBTORWINZ-UHFFFAOYSA-N
XLogP4.01
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-methyl-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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Frequently Asked Questions

What is the IUPAC name of 16-methyl-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 16-methyl-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 661203) is 16-methyl-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 16-methyl-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 16-methyl-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 CC1CCc2cccc3c2N1c1cc(C#N)c(C#N)cc1O3.
What is the InChIKey of 16-methyl-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 JCYACCBTORWINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/c1-11-5-6-12-3-2-4-16-18(12)21(11)15-7-13(9-19)14(10-20)8-17(15)22-16/h2-4,7-8,11H,5-6H2,1H3.
What are the key properties of 16-methyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-4,5-dicarbonitrile?
16-methyl-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 287.32 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-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 661203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).