(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C19H16BrFN4OS2 — CID 78427626

IUPAC(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H16BrFN4OS2/c20-15-9-11-16-12(10-27-19(11)28-15)17(23-22-16)18(26)25-7-5-24(6-8-25)14-4-2-1-3-13(14)21/h1-4,9H,5-8,10H2,(H,22,23)
InChIKeyRBSGTEYUENESQQ-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.61
Rot. Bonds2

About (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 78427626) has the molecular formula C19H16BrFN4OS2 and a molecular weight of 479.40 g/mol. Its IUPAC name is (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID78427626
Molecular FormulaC19H16BrFN4OS2
Molecular Weight479.40 g/mol
Exact Mass477.99
IUPAC Name(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H16BrFN4OS2/c20-15-9-11-16-12(10-27-19(11)28-15)17(23-22-16)18(26)25-7-5-24(6-8-25)14-4-2-1-3-13(14)21/h1-4,9H,5-8,10H2,(H,22,23)
InChIKeyRBSGTEYUENESQQ-UHFFFAOYSA-N
XLogP4.61
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone 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 (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 78427626) is (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is RBSGTEYUENESQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4OS2/c20-15-9-11-16-12(10-27-19(11)28-15)17(23-22-16)18(26)25-7-5-24(6-8-25)14-4-2-1-3-13(14)21/h1-4,9H,5-8,10H2,(H,22,23).
What are the key properties of (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 479.40 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 78427626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).