8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one

C15H11BrFN3OS — CID 91073796

IUPAC8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one
SMILESO=C1CSCC2=Nc3ccnn3C(c3ccc(F)c(Br)c3)C12
InChIInChI=1S/C15H11BrFN3OS/c16-9-5-8(1-2-10(9)17)15-14-11(6-22-7-12(14)21)19-13-3-4-18-20(13)15/h1-5,14-15H,6-7H2
InChIKeyWEOSPVBSZQDWOB-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.39
Rot. Bonds1

About 8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one

8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one (PubChem CID 91073796) has the molecular formula C15H11BrFN3OS and a molecular weight of 380.24 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one.

Molecular Properties

Compound Name8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one
PubChem CID91073796
Molecular FormulaC15H11BrFN3OS
Molecular Weight380.24 g/mol
Exact Mass378.98
IUPAC Name8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one
SMILESO=C1CSCC2=Nc3ccnn3C(c3ccc(F)c(Br)c3)C12
InChIInChI=1S/C15H11BrFN3OS/c16-9-5-8(1-2-10(9)17)15-14-11(6-22-7-12(14)21)19-13-3-4-18-20(13)15/h1-5,14-15H,6-7H2
InChIKeyWEOSPVBSZQDWOB-UHFFFAOYSA-N
XLogP3.39
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-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 8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one?
The IUPAC name of 8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one (CID 91073796) is 8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one.
What is the SMILES notation for 8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one?
The canonical SMILES for 8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one is O=C1CSCC2=Nc3ccnn3C(c3ccc(F)c(Br)c3)C12.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one?
The InChIKey is WEOSPVBSZQDWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3OS/c16-9-5-8(1-2-10(9)17)15-14-11(6-22-7-12(14)21)19-13-3-4-18-20(13)15/h1-5,14-15H,6-7H2.
What are the key properties of 8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one?
8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one has a molecular weight of 380.24 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-fluorophenyl)-12-thia-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5-trien-10-one is sourced from PubChem (CID 91073796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).