10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile

C20H22N2O2 — CID 14149606

IUPAC10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(C#N)c(=O)oc31
InChIInChI=1S/C20H22N2O2/c1-19(2)5-7-22-8-6-20(3,4)15-16(22)14(19)10-12-9-13(11-21)18(23)24-17(12)15/h9-10H,5-8H2,1-4H3
InChIKeyIHSTUENJAUHYKZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.83
Rot. Bonds

About 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile

10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile (PubChem CID 14149606) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile.

Molecular Properties

Compound Name10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
PubChem CID14149606
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(C#N)c(=O)oc31
InChIInChI=1S/C20H22N2O2/c1-19(2)5-7-22-8-6-20(3,4)15-16(22)14(19)10-12-9-13(11-21)18(23)24-17(12)15/h9-10H,5-8H2,1-4H3
InChIKeyIHSTUENJAUHYKZ-UHFFFAOYSA-N
XLogP3.83
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile?
The IUPAC name of 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile (CID 14149606) is 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile.
What is the SMILES notation for 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile?
The canonical SMILES for 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(C#N)c(=O)oc31.
What is the InChIKey of 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile?
The InChIKey is IHSTUENJAUHYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-19(2)5-7-22-8-6-20(3,4)15-16(22)14(19)10-12-9-13(11-21)18(23)24-17(12)15/h9-10H,5-8H2,1-4H3.
What are the key properties of 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile?
10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile is sourced from PubChem (CID 14149606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).