16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one

C16H15NO — CID 5242334

IUPAC16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one
SMILESO=C1C2=C(CCCC2)C2=NCCc3cccc1c32
InChIInChI=1S/C16H15NO/c18-16-12-6-2-1-5-11(12)15-14-10(8-9-17-15)4-3-7-13(14)16/h3-4,7H,1-2,5-6,8-9H2
InChIKeyWRRNJSLYKHXEAM-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.10
Rot. Bonds

About 16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one

16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one (PubChem CID 5242334) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one.

Molecular Properties

Compound Name16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one
PubChem CID5242334
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one
SMILESO=C1C2=C(CCCC2)C2=NCCc3cccc1c32
InChIInChI=1S/C16H15NO/c18-16-12-6-2-1-5-11(12)15-14-10(8-9-17-15)4-3-7-13(14)16/h3-4,7H,1-2,5-6,8-9H2
InChIKeyWRRNJSLYKHXEAM-UHFFFAOYSA-N
XLogP3.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one?
The IUPAC name of 16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one (CID 5242334) is 16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one.
What is the SMILES notation for 16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one?
The canonical SMILES for 16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one is O=C1C2=C(CCCC2)C2=NCCc3cccc1c32.
What is the InChIKey of 16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one?
The InChIKey is WRRNJSLYKHXEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c18-16-12-6-2-1-5-11(12)15-14-10(8-9-17-15)4-3-7-13(14)16/h3-4,7H,1-2,5-6,8-9H2.
What are the key properties of 16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one?
16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one has a molecular weight of 237.30 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one is sourced from PubChem (CID 5242334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).