2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide

C21H20BrClN4O2 — CID 53029408

IUPAC2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)Nc1ccccc1Cl
InChIInChI=1S/C21H20BrClN4O2/c22-15-7-5-14(6-8-15)19-20(29)26-21(25-19)9-11-27(12-10-21)13-18(28)24-17-4-2-1-3-16(17)23/h1-8H,9-13H2,(H,24,28)(H,26,29)
InChIKeyDCYYVTCOYWDDEV-UHFFFAOYSA-N
MW475.77 g/mol
LogP3.45
Rot. Bonds4

About 2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide

2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 53029408) has the molecular formula C21H20BrClN4O2 and a molecular weight of 475.77 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide
PubChem CID53029408
Molecular FormulaC21H20BrClN4O2
Molecular Weight475.77 g/mol
Exact Mass474.05
IUPAC Name2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)Nc1ccccc1Cl
InChIInChI=1S/C21H20BrClN4O2/c22-15-7-5-14(6-8-15)19-20(29)26-21(25-19)9-11-27(12-10-21)13-18(28)24-17-4-2-1-3-16(17)23/h1-8H,9-13H2,(H,24,28)(H,26,29)
InChIKeyDCYYVTCOYWDDEV-UHFFFAOYSA-N
XLogP3.45
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.77
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962287
N-(2-methylphenyl)-2-(2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-8-yl)acetamide
CID 20962188
2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2,5-dimethylphenyl)acetamide
CID 53029476
N-(2-ethylphenyl)-2-(2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-8-yl)acetamide
CID 20962167
N-(2-chlorophenyl)-2-oxo-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
CID 20911561
N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962269
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 39782572
N-(3-bromophenyl)-2-[3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 53029481
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962255
N-(2-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832355
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
CID 2070988
2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20962211

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide (CID 53029408) is 2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide is O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)Nc1ccccc1Cl.
What is the InChIKey of 2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is DCYYVTCOYWDDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O2/c22-15-7-5-14(6-8-15)19-20(29)26-21(25-19)9-11-27(12-10-21)13-18(28)24-17-4-2-1-3-16(17)23/h1-8H,9-13H2,(H,24,28)(H,26,29).
What are the key properties of 2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide?
2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 475.77 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 53029408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).