9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

C17H13BrFNO2S2 — CID 11201126

IUPAC9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=C1CSCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2
InChIInChI=1S/C17H13BrFNO2S2/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2
InChIKeyTZPYOGKUAYZIRS-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.41
Rot. Bonds1

About 9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (PubChem CID 11201126) has the molecular formula C17H13BrFNO2S2 and a molecular weight of 426.33 g/mol. Its IUPAC name is 9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
PubChem CID11201126
Molecular FormulaC17H13BrFNO2S2
Molecular Weight426.33 g/mol
Exact Mass424.96
IUPAC Name9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=C1CSCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2
InChIInChI=1S/C17H13BrFNO2S2/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2
InChIKeyTZPYOGKUAYZIRS-UHFFFAOYSA-N
XLogP3.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione 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 9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The IUPAC name of 9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (CID 11201126) is 9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.
What is the SMILES notation for 9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The canonical SMILES for 9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is O=C1CSCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The InChIKey is TZPYOGKUAYZIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO2S2/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione has a molecular weight of 426.33 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-fluorophenyl)-5,13-dithia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is sourced from PubChem (CID 11201126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).