1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone

C19H26BrN3O — CID 10862115

IUPAC1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone
SMILESCC(=O)C1=NC2(CCC(C(C)(C)C)CC2)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C19H26BrN3O/c1-13(24)17-21-19(11-9-14(10-12-19)18(2,3)4)23(22-17)16-7-5-15(20)6-8-16/h5-8,14H,9-12H2,1-4H3,(H,21,22)
InChIKeyONYTXNRTDKDWBB-UHFFFAOYSA-N
MW392.34 g/mol
LogP4.69
Rot. Bonds2

About 1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone

1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone (PubChem CID 10862115) has the molecular formula C19H26BrN3O and a molecular weight of 392.34 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone
PubChem CID10862115
Molecular FormulaC19H26BrN3O
Molecular Weight392.34 g/mol
Exact Mass391.13
IUPAC Name1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone
SMILESCC(=O)C1=NC2(CCC(C(C)(C)C)CC2)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C19H26BrN3O/c1-13(24)17-21-19(11-9-14(10-12-19)18(2,3)4)23(22-17)16-7-5-15(20)6-8-16/h5-8,14H,9-12H2,1-4H3,(H,21,22)
InChIKeyONYTXNRTDKDWBB-UHFFFAOYSA-N
XLogP4.69
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 54.69
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)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone (CID 10862115) is 1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone is CC(=O)C1=NC2(CCC(C(C)(C)C)CC2)N(c2ccc(Br)cc2)N1.
What is the InChIKey of 1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone?
The InChIKey is ONYTXNRTDKDWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O/c1-13(24)17-21-19(11-9-14(10-12-19)18(2,3)4)23(22-17)16-7-5-15(20)6-8-16/h5-8,14H,9-12H2,1-4H3,(H,21,22).
What are the key properties of 1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone?
1-[1-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone has a molecular weight of 392.34 g/mol, XLogP of 4.69, 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)-8-tert-butyl-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone is sourced from PubChem (CID 10862115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).