8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

C17H13BrFNO2S — CID 10222215

IUPAC8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESO=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2
InChIInChI=1S/C17H13BrFNO2S/c18-9-5-8(1-2-10(9)19)15-16-11(3-4-13(16)21)20-12-6-23-7-14(22)17(12)15/h1-2,5,15,20H,3-4,6-7H2
InChIKeyIIJWKLFYJXSXKV-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.46
Rot. Bonds1

About 8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (PubChem CID 10222215) has the molecular formula C17H13BrFNO2S and a molecular weight of 394.27 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
PubChem CID10222215
Molecular FormulaC17H13BrFNO2S
Molecular Weight394.27 g/mol
Exact Mass392.98
IUPAC Name8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESO=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2
InChIInChI=1S/C17H13BrFNO2S/c18-9-5-8(1-2-10(9)19)15-16-11(3-4-13(16)21)20-12-6-23-7-14(22)17(12)15/h1-2,5,15,20H,3-4,6-7H2
InChIKeyIIJWKLFYJXSXKV-UHFFFAOYSA-N
XLogP3.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(8R)-8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one
CID 9800981
A-278637
CID 9887869
10-(3-Bromo-4-fluorophenyl)-1,1-dioxo-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 9888679
5-(3-bromo-4-fluorophenyl)-5,8,9,10-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6(3H,7H)-dione
CID 10223145
(9R)-9-(3-bromo-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 10454328
1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone
CID 11200802
5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione
CID 18000948
(9S)-9-(3-bromo-4-methylphenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 11165707
(9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
CID 11178168
(8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10lambda6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
CID 11223659
(9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one
CID 11270606

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of 8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (CID 10222215) is 8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for 8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is O=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The InChIKey is IIJWKLFYJXSXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO2S/c18-9-5-8(1-2-10(9)19)15-16-11(3-4-13(16)21)20-12-6-23-7-14(22)17(12)15/h1-2,5,15,20H,3-4,6-7H2.
What are the key properties of 8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione has a molecular weight of 394.27 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-fluorophenyl)-12-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 10222215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).