5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one

C22H20N2O — CID 58574735

IUPAC5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
SMILESCc1ccc(C#Cc2ccn3c(=O)c4c(nc3c2)CCCCC4)cc1
InChIInChI=1S/C22H20N2O/c1-16-7-9-17(10-8-16)11-12-18-13-14-24-21(15-18)23-20-6-4-2-3-5-19(20)22(24)25/h7-10,13-15H,2-6H2,1H3
InChIKeyTWVGGJKOUOGKKU-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.67
Rot. Bonds

About 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one

5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 58574735) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
PubChem CID58574735
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
SMILESCc1ccc(C#Cc2ccn3c(=O)c4c(nc3c2)CCCCC4)cc1
InChIInChI=1S/C22H20N2O/c1-16-7-9-17(10-8-16)11-12-18-13-14-24-21(15-18)23-20-6-4-2-3-5-19(20)22(24)25/h7-10,13-15H,2-6H2,1H3
InChIKeyTWVGGJKOUOGKKU-UHFFFAOYSA-N
XLogP3.67
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.67
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[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one (CID 58574735) is 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one is Cc1ccc(C#Cc2ccn3c(=O)c4c(nc3c2)CCCCC4)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is TWVGGJKOUOGKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-16-7-9-17(10-8-16)11-12-18-13-14-24-21(15-18)23-20-6-4-2-3-5-19(20)22(24)25/h7-10,13-15H,2-6H2,1H3.
What are the key properties of 5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
5-[2-(4-methylphenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 328.42 g/mol, XLogP of 3.67, 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[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 58574735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).