10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene

C14H10BrFN2S — CID 83086628

IUPAC10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
SMILESFc1cc(Br)ccc1-c1cn2c3c(sc2n1)CCC3
InChIInChI=1S/C14H10BrFN2S/c15-8-4-5-9(10(16)6-8)11-7-18-12-2-1-3-13(12)19-14(18)17-11/h4-7H,1-3H2
InChIKeyCLVCBKRCYGMQDO-UHFFFAOYSA-N
MW337.22 g/mol
LogP4.45
Rot. Bonds1

About 10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene

10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene (PubChem CID 83086628) has the molecular formula C14H10BrFN2S and a molecular weight of 337.22 g/mol. Its IUPAC name is 10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene.

Molecular Properties

Compound Name10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
PubChem CID83086628
Molecular FormulaC14H10BrFN2S
Molecular Weight337.22 g/mol
Exact Mass335.97
IUPAC Name10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
SMILESFc1cc(Br)ccc1-c1cn2c3c(sc2n1)CCC3
InChIInChI=1S/C14H10BrFN2S/c15-8-4-5-9(10(16)6-8)11-7-18-12-2-1-3-13(12)19-14(18)17-11/h4-7H,1-3H2
InChIKeyCLVCBKRCYGMQDO-UHFFFAOYSA-N
XLogP4.45
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene 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 10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The IUPAC name of 10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene (CID 83086628) is 10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene.
What is the SMILES notation for 10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The canonical SMILES for 10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene is Fc1cc(Br)ccc1-c1cn2c3c(sc2n1)CCC3.
What is the InChIKey of 10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The InChIKey is CLVCBKRCYGMQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2S/c15-8-4-5-9(10(16)6-8)11-7-18-12-2-1-3-13(12)19-14(18)17-11/h4-7H,1-3H2.
What are the key properties of 10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene has a molecular weight of 337.22 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromo-2-fluorophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene is sourced from PubChem (CID 83086628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).