3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C21H20BrN3O3 — CID 22577424

IUPAC3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1
InChIInChI=1S/C21H20BrN3O3/c1-28-17-8-4-15(5-9-17)20(27)25-12-10-21(11-13-25)23-18(19(26)24-21)14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H,24,26)
InChIKeyBGYMZCJOYWKRLF-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.01
Rot. Bonds3

About 3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 22577424) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID22577424
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1
InChIInChI=1S/C21H20BrN3O3/c1-28-17-8-4-15(5-9-17)20(27)25-12-10-21(11-13-25)23-18(19(26)24-21)14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H,24,26)
InChIKeyBGYMZCJOYWKRLF-UHFFFAOYSA-N
XLogP3.01
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911554
8-(4-fluorobenzoyl)-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911545
8-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911516
tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 46506807
3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577431
3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911524
8-(4-fluorobenzoyl)-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911460
(4-aminospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-methoxyphenyl)methanone;hydrochloride
CID 67568356
8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911512
3-(3,4-dimethylphenyl)-8-(3-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911497
[4-[1-(4-bromophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55774534
3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911475

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 22577424) is 3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is COc1ccc(C(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1.
What is the InChIKey of 3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is BGYMZCJOYWKRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-28-17-8-4-15(5-9-17)20(27)25-12-10-21(11-13-25)23-18(19(26)24-21)14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H,24,26).
What are the key properties of 3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 442.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 22577424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).