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

C17H15BrFNOS — CID 18187108

IUPAC8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
SMILESO=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCCS1)N2
InChIInChI=1S/C17H15BrFNOS/c18-10-8-9(3-4-11(10)19)15-16-12(5-6-14(16)21)20-13-2-1-7-22-17(13)15/h3-4,8,15,20H,1-2,5-7H2
InChIKeyUIUKLRCKXACBDG-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.63
Rot. Bonds1

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

8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one (PubChem CID 18187108) has the molecular formula C17H15BrFNOS and a molecular weight of 380.28 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one.

Molecular Properties

Compound Name8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
PubChem CID18187108
Molecular FormulaC17H15BrFNOS
Molecular Weight380.28 g/mol
Exact Mass379.00
IUPAC Name8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
SMILESO=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCCS1)N2
InChIInChI=1S/C17H15BrFNOS/c18-10-8-9(3-4-11(10)19)15-16-12(5-6-14(16)21)20-13-2-1-7-22-17(13)15/h3-4,8,15,20H,1-2,5-7H2
InChIKeyUIUKLRCKXACBDG-UHFFFAOYSA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3-ethenyl-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18186998
9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18187153
10-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187193
10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187145
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione
CID 18000940
9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
CID 18000955
4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one
CID 141019428
4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 3244116
8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one
CID 18000986
2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione
CID 11443035
8-(3-bromo-4-fluorophenyl)-5-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10114142
9-(3-bromo-4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 1492652

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
The IUPAC name of 8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one (CID 18187108) is 8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one.
What is the SMILES notation for 8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
The canonical SMILES for 8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one is O=C1CCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCCS1)N2.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
The InChIKey is UIUKLRCKXACBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNOS/c18-10-8-9(3-4-11(10)19)15-16-12(5-6-14(16)21)20-13-2-1-7-22-17(13)15/h3-4,8,15,20H,1-2,5-7H2.
What are the key properties of 8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one has a molecular weight of 380.28 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one is sourced from PubChem (CID 18187108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).