4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile

C22H19Cl2N3O3 — CID 66902239

IUPAC4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3(CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)OC2=O)cc1
InChIInChI=1S/C22H19Cl2N3O3/c23-18-6-5-17(11-19(18)24)20(28)26-9-7-22(8-10-26)14-27(21(29)30-22)13-16-3-1-15(12-25)2-4-16/h1-6,11H,7-10,13-14H2
InChIKeyZMICWORTSYHPCJ-UHFFFAOYSA-N
MW444.32 g/mol
LogP4.49
Rot. Bonds3

About 4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile

4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (PubChem CID 66902239) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is 4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
PubChem CID66902239
Molecular FormulaC22H19Cl2N3O3
Molecular Weight444.32 g/mol
Exact Mass443.08
IUPAC Name4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3(CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)OC2=O)cc1
InChIInChI=1S/C22H19Cl2N3O3/c23-18-6-5-17(11-19(18)24)20(28)26-9-7-22(8-10-26)14-27(21(29)30-22)13-16-3-1-15(12-25)2-4-16/h1-6,11H,7-10,13-14H2
InChIKeyZMICWORTSYHPCJ-UHFFFAOYSA-N
XLogP4.49
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
CID 22975687
3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 44536542
tert-butyl 2-[8-(4-cyanobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetate
CID 20622697
1'-(3,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 67280064
8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902134
8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 87197789
2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66901800
3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11992700
8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901837
8-(2-chloropyridine-3-carbonyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 87197721
3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901945
(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124961420

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (CID 66902239) is 4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC3(CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The InChIKey is ZMICWORTSYHPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c23-18-6-5-17(11-19(18)24)20(28)26-9-7-22(8-10-26)14-27(21(29)30-22)13-16-3-1-15(12-25)2-4-16/h1-6,11H,7-10,13-14H2.
What are the key properties of 4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile has a molecular weight of 444.32 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 66902239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).