8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione

C16H12BrFN2O2S — CID 57276296

IUPAC8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
SMILESO=C1NCC2=C1C(c1ccc(F)c(Br)c1)C1C(=O)CSCC1=N2
InChIInChI=1S/C16H12BrFN2O2S/c17-8-3-7(1-2-9(8)18)13-14-11(5-23-6-12(14)21)20-10-4-19-16(22)15(10)13/h1-3,13-14H,4-6H2,(H,19,22)
InChIKeyNMSFJDNYUDNAKX-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.44
Rot. Bonds1

About 8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione

8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione (PubChem CID 57276296) has the molecular formula C16H12BrFN2O2S and a molecular weight of 395.25 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
PubChem CID57276296
Molecular FormulaC16H12BrFN2O2S
Molecular Weight395.25 g/mol
Exact Mass393.98
IUPAC Name8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
SMILESO=C1NCC2=C1C(c1ccc(F)c(Br)c1)C1C(=O)CSCC1=N2
InChIInChI=1S/C16H12BrFN2O2S/c17-8-3-7(1-2-9(8)18)13-14-11(5-23-6-12(14)21)20-10-4-19-16(22)15(10)13/h1-3,13-14H,4-6H2,(H,19,22)
InChIKeyNMSFJDNYUDNAKX-UHFFFAOYSA-N
XLogP2.44
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione
CID 91159188
(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57271317
5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione
CID 57039057
9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
CID 91521264
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
CID 90766230
8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 91564387
(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 57137268
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione
CID 18000940
(2S)-2-(3-bromo-4-fluorophenyl)oxirane
CID 83128240
methyl (4R)-4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91371746
8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57232105
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

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The IUPAC name of 8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione (CID 57276296) is 8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The canonical SMILES for 8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione is O=C1NCC2=C1C(c1ccc(F)c(Br)c1)C1C(=O)CSCC1=N2.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The InChIKey is NMSFJDNYUDNAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O2S/c17-8-3-7(1-2-9(8)18)13-14-11(5-23-6-12(14)21)20-10-4-19-16(22)15(10)13/h1-3,13-14H,4-6H2,(H,19,22).
What are the key properties of 8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione has a molecular weight of 395.25 g/mol, XLogP of 2.44, 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-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione is sourced from PubChem (CID 57276296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).