11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C18H9BrClF2N3O2S — CID 176994850

IUPAC11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESC=CC(F)(F)c1cc(-c2ccc(Br)cc2Cl)nc2sc3c(=O)[nH]c(=O)[nH]c3c12
InChIInChI=1S/C18H9BrClF2N3O2S/c1-2-18(21,22)9-6-11(8-4-3-7(19)5-10(8)20)23-16-12(9)13-14(28-16)15(26)25-17(27)24-13/h2-6H,1H2,(H2,24,25,26,27)
InChIKeyYFGXWIPCGFWVJA-UHFFFAOYSA-N
MW484.71 g/mol
LogP5.19
Rot. Bonds3

About 11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 176994850) has the molecular formula C18H9BrClF2N3O2S and a molecular weight of 484.71 g/mol. Its IUPAC name is 11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID176994850
Molecular FormulaC18H9BrClF2N3O2S
Molecular Weight484.71 g/mol
Exact Mass482.93
IUPAC Name11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESC=CC(F)(F)c1cc(-c2ccc(Br)cc2Cl)nc2sc3c(=O)[nH]c(=O)[nH]c3c12
InChIInChI=1S/C18H9BrClF2N3O2S/c1-2-18(21,22)9-6-11(8-4-3-7(19)5-10(8)20)23-16-12(9)13-14(28-16)15(26)25-17(27)24-13/h2-6H,1H2,(H2,24,25,26,27)
InChIKeyYFGXWIPCGFWVJA-UHFFFAOYSA-N
XLogP5.19
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione with MolForge

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Related Compounds

11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 176994817
11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 11632855
11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 42578402
3-(4-bromo-2-chlorophenyl)-1H-pyridazin-6-one
CID 82779693
4-(4-bromo-2-chlorophenyl)-2H-triazole
CID 166607651
6-(4-bromo-2-chlorophenyl)-1H-pyrimidine-2,4-dione
CID 82781408
13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 11494754
6-hydroxy-11-thiophen-2-yl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54679258
2-(4-bromo-2-chlorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 137010479
2-(4-bromo-2-chlorophenyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 137010452
3-amino-6-(2,4-dichlorophenyl)-N-ethyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 2968252
6-(5-bromo-2-chlorophenyl)-2H-1,2,4-triazine-3,5-dione
CID 155811324

Frequently Asked Questions

What is the IUPAC name of 11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 176994850) is 11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is C=CC(F)(F)c1cc(-c2ccc(Br)cc2Cl)nc2sc3c(=O)[nH]c(=O)[nH]c3c12.
What is the InChIKey of 11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is YFGXWIPCGFWVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrClF2N3O2S/c1-2-18(21,22)9-6-11(8-4-3-7(19)5-10(8)20)23-16-12(9)13-14(28-16)15(26)25-17(27)24-13/h2-6H,1H2,(H2,24,25,26,27).
What are the key properties of 11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 484.71 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 176994850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).