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

C21H21N3O3 — CID 20911554

IUPAC8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1ccc(C2=NC3(CCN(C(=O)c4ccccc4)CC3)NC2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-27-17-9-7-15(8-10-17)18-19(25)23-21(22-18)11-13-24(14-12-21)20(26)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,25)
InChIKeyFTSKRENFBXQPDD-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.25
Rot. Bonds3

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

8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20911554) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20911554
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1ccc(C2=NC3(CCN(C(=O)c4ccccc4)CC3)NC2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-27-17-9-7-15(8-10-17)18-19(25)23-21(22-18)11-13-24(14-12-21)20(26)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,25)
InChIKeyFTSKRENFBXQPDD-UHFFFAOYSA-N
XLogP2.25
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577424
8-(4-fluorobenzoyl)-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911460
tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 46506807
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
3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911524
8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911512
(4-aminospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-methoxyphenyl)methanone;hydrochloride
CID 67568356
3-(3,4-dimethylphenyl)-8-(3-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911497
3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577431
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
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 8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20911554) is 8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is COc1ccc(C2=NC3(CCN(C(=O)c4ccccc4)CC3)NC2=O)cc1.
What is the InChIKey of 8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is FTSKRENFBXQPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-17-9-7-15(8-10-17)18-19(25)23-21(22-18)11-13-24(14-12-21)20(26)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,25).
What are the key properties of 8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 363.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20911554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).