5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one

C22H20FN3O — CID 90273691

IUPAC5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one
SMILESCN1CCCCc2nc3cc(C#Cc4ccc(F)cc4)ccn3c(=O)c2C1
InChIInChI=1S/C22H20FN3O/c1-25-12-3-2-4-20-19(15-25)22(27)26-13-11-17(14-21(26)24-20)6-5-16-7-9-18(23)10-8-16/h7-11,13-14H,2-4,12,15H2,1H3
InChIKeyRJINXALMVUBVAR-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.00
Rot. Bonds

About 5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one

5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 90273691) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one
PubChem CID90273691
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one
SMILESCN1CCCCc2nc3cc(C#Cc4ccc(F)cc4)ccn3c(=O)c2C1
InChIInChI=1S/C22H20FN3O/c1-25-12-3-2-4-20-19(15-25)22(27)26-13-11-17(14-21(26)24-20)6-5-16-7-9-18(23)10-8-16/h7-11,13-14H,2-4,12,15H2,1H3
InChIKeyRJINXALMVUBVAR-UHFFFAOYSA-N
XLogP3.00
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[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]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of 5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one (CID 90273691) is 5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[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]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one is CN1CCCCc2nc3cc(C#Cc4ccc(F)cc4)ccn3c(=O)c2C1.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is RJINXALMVUBVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-25-12-3-2-4-20-19(15-25)22(27)26-13-11-17(14-21(26)24-20)6-5-16-7-9-18(23)10-8-16/h7-11,13-14H,2-4,12,15H2,1H3.
What are the key properties of 5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one?
5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 361.42 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethynyl]-12-methyl-2,8,12-triazatricyclo[8.6.0.03,8]hexadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 90273691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).