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

C22H19FN2O — CID 53252016

IUPAC5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one
SMILESO=c1c2c(nc3cc(C#Cc4ccc(F)cc4)ccn13)CCCCCC2
InChIInChI=1S/C22H19FN2O/c23-18-11-9-16(10-12-18)7-8-17-13-14-25-21(15-17)24-20-6-4-2-1-3-5-19(20)22(25)26/h9-15H,1-6H2
InChIKeyRSIZWNBXKOYAKT-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.89
Rot. Bonds

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

5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 53252016) has the molecular formula C22H19FN2O and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one
PubChem CID53252016
Molecular FormulaC22H19FN2O
Molecular Weight346.41 g/mol
Exact Mass346.15
IUPAC Name5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one
SMILESO=c1c2c(nc3cc(C#Cc4ccc(F)cc4)ccn13)CCCCCC2
InChIInChI=1S/C22H19FN2O/c23-18-11-9-16(10-12-18)7-8-17-13-14-25-21(15-17)24-20-6-4-2-1-3-5-19(20)22(25)26/h9-15H,1-6H2
InChIKeyRSIZWNBXKOYAKT-UHFFFAOYSA-N
XLogP3.89
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)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-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one (CID 53252016) is 5-[2-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one is O=c1c2c(nc3cc(C#Cc4ccc(F)cc4)ccn13)CCCCCC2.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is RSIZWNBXKOYAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O/c23-18-11-9-16(10-12-18)7-8-17-13-14-25-21(15-17)24-20-6-4-2-1-3-5-19(20)22(25)26/h9-15H,1-6H2.
What are the key properties of 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one?
5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 346.41 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 53252016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).