1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone

C17H22BrN3O — CID 12008002

IUPAC1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone
SMILESCC(=O)C1=NC2(CCCCCCC2)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C17H22BrN3O/c1-13(22)16-19-17(11-5-3-2-4-6-12-17)21(20-16)15-9-7-14(18)8-10-15/h7-10H,2-6,11-12H2,1H3,(H,19,20)
InChIKeyFJDVVBWFTOCLSE-UHFFFAOYSA-N
MW364.29 g/mol
LogP4.20
Rot. Bonds2

About 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone

1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone (PubChem CID 12008002) has the molecular formula C17H22BrN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone
PubChem CID12008002
Molecular FormulaC17H22BrN3O
Molecular Weight364.29 g/mol
Exact Mass363.09
IUPAC Name1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone
SMILESCC(=O)C1=NC2(CCCCCCC2)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C17H22BrN3O/c1-13(22)16-19-17(11-5-3-2-4-6-12-17)21(20-16)15-9-7-14(18)8-10-15/h7-10H,2-6,11-12H2,1H3,(H,19,20)
InChIKeyFJDVVBWFTOCLSE-UHFFFAOYSA-N
XLogP4.20
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone (CID 12008002) is 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone is CC(=O)C1=NC2(CCCCCCC2)N(c2ccc(Br)cc2)N1.
What is the InChIKey of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone?
The InChIKey is FJDVVBWFTOCLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O/c1-13(22)16-19-17(11-5-3-2-4-6-12-17)21(20-16)15-9-7-14(18)8-10-15/h7-10H,2-6,11-12H2,1H3,(H,19,20).
What are the key properties of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone?
1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone has a molecular weight of 364.29 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl]ethanone is sourced from PubChem (CID 12008002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).