5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

C24H23BrF3N7O2 — CID 58081665

IUPAC5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(CCc4nc(Cc5ccccc5C(F)(F)F)no4)nnc13)CC(Br)=N2
InChIInChI=1S/C24H23BrF3N7O2/c1-2-3-6-11-34-21-15(13-17(25)29-21)22(36)35-19(31-32-23(34)35)9-10-20-30-18(33-37-20)12-14-7-4-5-8-16(14)24(26,27)28/h4-5,7-8H,2-3,6,9-13H2,1H3
InChIKeyBAGMCUFTJQAHIF-UHFFFAOYSA-N
MW578.39 g/mol
LogP4.84
Rot. Bonds9

About 5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081665) has the molecular formula C24H23BrF3N7O2 and a molecular weight of 578.39 g/mol. Its IUPAC name is 5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.

Molecular Properties

Compound Name5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081665
Molecular FormulaC24H23BrF3N7O2
Molecular Weight578.39 g/mol
Exact Mass577.10
IUPAC Name5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(CCc4nc(Cc5ccccc5C(F)(F)F)no4)nnc13)CC(Br)=N2
InChIInChI=1S/C24H23BrF3N7O2/c1-2-3-6-11-34-21-15(13-17(25)29-21)22(36)35-19(31-32-23(34)35)9-10-20-30-18(33-37-20)12-14-7-4-5-8-16(14)24(26,27)28/h4-5,7-8H,2-3,6,9-13H2,1H3
InChIKeyBAGMCUFTJQAHIF-UHFFFAOYSA-N
XLogP4.84
TPSA103.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one with MolForge

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Related Compounds

5-bromo-12-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081711
12-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-chloro-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081717
5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081694
5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid
CID 162199395
3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 58081744
6-bromo-3-[2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-[1,2,4]triazolo[4,3-a]purin-5-one
CID 67439762
3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 161396197
7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25060445
5-bromo-8-pentyl-12-(1,3-thiazol-2-yl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081758
3-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]-1-butyl-6-chloro-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478066
5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081734
5-bromo-12-(1-methylimidazol-2-yl)-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081722

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The IUPAC name of 5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081665) is 5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.
What is the SMILES notation for 5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The canonical SMILES for 5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is CCCCCn1c2c(c(=O)n3c(CCc4nc(Cc5ccccc5C(F)(F)F)no4)nnc13)CC(Br)=N2.
What is the InChIKey of 5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is BAGMCUFTJQAHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF3N7O2/c1-2-3-6-11-34-21-15(13-17(25)29-21)22(36)35-19(31-32-23(34)35)9-10-20-30-18(33-37-20)12-14-7-4-5-8-16(14)24(26,27)28/h4-5,7-8H,2-3,6,9-13H2,1H3.
What are the key properties of 5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one has a molecular weight of 578.39 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is sourced from PubChem (CID 58081665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).