5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one

C23H22N2O — CID 58574774

IUPAC5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one
SMILESCc1ccc(C#Cc2ccn3c(=O)c4c(nc3c2)CCCCCC4)cc1
InChIInChI=1S/C23H22N2O/c1-17-8-10-18(11-9-17)12-13-19-14-15-25-22(16-19)24-21-7-5-3-2-4-6-20(21)23(25)26/h8-11,14-16H,2-7H2,1H3
InChIKeyVXYQCYVGDIPMTE-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.06
Rot. Bonds

About 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one

5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 58574774) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one
PubChem CID58574774
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one
SMILESCc1ccc(C#Cc2ccn3c(=O)c4c(nc3c2)CCCCCC4)cc1
InChIInChI=1S/C23H22N2O/c1-17-8-10-18(11-9-17)12-13-19-14-15-25-22(16-19)24-21-7-5-3-2-4-6-20(21)23(25)26/h8-11,14-16H,2-7H2,1H3
InChIKeyVXYQCYVGDIPMTE-UHFFFAOYSA-N
XLogP4.06
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one (CID 58574774) is 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one is Cc1ccc(C#Cc2ccn3c(=O)c4c(nc3c2)CCCCCC4)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is VXYQCYVGDIPMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O/c1-17-8-10-18(11-9-17)12-13-19-14-15-25-22(16-19)24-21-7-5-3-2-4-6-20(21)23(25)26/h8-11,14-16H,2-7H2,1H3.
What are the key properties of 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one?
5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 342.44 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 58574774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).