2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C15H11ClFN3 — CID 18524600

IUPAC2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESFc1cccc(-c2cc3nc4c(c(Cl)n3n2)CCC4)c1
InChIInChI=1S/C15H11ClFN3/c16-15-11-5-2-6-12(11)18-14-8-13(19-20(14)15)9-3-1-4-10(17)7-9/h1,3-4,7-8H,2,5-6H2
InChIKeyPHBNJXGYMJQZKZ-UHFFFAOYSA-N
MW287.73 g/mol
LogP3.68
Rot. Bonds1

About 2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 18524600) has the molecular formula C15H11ClFN3 and a molecular weight of 287.73 g/mol. Its IUPAC name is 2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID18524600
Molecular FormulaC15H11ClFN3
Molecular Weight287.73 g/mol
Exact Mass287.06
IUPAC Name2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESFc1cccc(-c2cc3nc4c(c(Cl)n3n2)CCC4)c1
InChIInChI=1S/C15H11ClFN3/c16-15-11-5-2-6-12(11)18-14-8-13(19-20(14)15)9-3-1-4-10(17)7-9/h1,3-4,7-8H,2,5-6H2
InChIKeyPHBNJXGYMJQZKZ-UHFFFAOYSA-N
XLogP3.68
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.73
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene 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 2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 18524600) is 2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is Fc1cccc(-c2cc3nc4c(c(Cl)n3n2)CCC4)c1.
What is the InChIKey of 2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is PHBNJXGYMJQZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3/c16-15-11-5-2-6-12(11)18-14-8-13(19-20(14)15)9-3-1-4-10(17)7-9/h1,3-4,7-8H,2,5-6H2.
What are the key properties of 2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 287.73 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 18524600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).