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

C20H17BrFN3O2 — CID 22577431

IUPAC3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCN(C(=O)c3cccc(F)c3)CC2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C20H17BrFN3O2/c21-15-6-4-13(5-7-15)17-18(26)24-20(23-17)8-10-25(11-9-20)19(27)14-2-1-3-16(22)12-14/h1-7,12H,8-11H2,(H,24,26)
InChIKeyDTPIXPSQQOQVPL-UHFFFAOYSA-N
MW430.28 g/mol
LogP3.14
Rot. Bonds2

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

3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 22577431) has the molecular formula C20H17BrFN3O2 and a molecular weight of 430.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID22577431
Molecular FormulaC20H17BrFN3O2
Molecular Weight430.28 g/mol
Exact Mass429.05
IUPAC Name3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCN(C(=O)c3cccc(F)c3)CC2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C20H17BrFN3O2/c21-15-6-4-13(5-7-15)17-18(26)24-20(23-17)8-10-25(11-9-20)19(27)14-2-1-3-16(22)12-14/h1-7,12H,8-11H2,(H,24,26)
InChIKeyDTPIXPSQQOQVPL-UHFFFAOYSA-N
XLogP3.14
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(4-fluorobenzoyl)-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911545
8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911512
8-(4-fluorobenzoyl)-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911460
3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577424
3-(3,4-dimethylphenyl)-8-(3-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911497
[3-(4-bromophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-(3-fluorophenyl)methanone
CID 91888940
8-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911516
8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911554
3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911524
7-(pyridine-3-carbonyl)-3-pyridin-4-yl-1,4,7-triazaspiro[4.4]non-3-en-2-one
CID 134795441
3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911475
3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911476

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 22577431) is 3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is O=C1NC2(CCN(C(=O)c3cccc(F)c3)CC2)N=C1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is DTPIXPSQQOQVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O2/c21-15-6-4-13(5-7-15)17-18(26)24-20(23-17)8-10-25(11-9-20)19(27)14-2-1-3-16(22)12-14/h1-7,12H,8-11H2,(H,24,26).
What are the key properties of 3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 430.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 22577431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).