2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile

C22H19ClFN3O3 — CID 66901800

IUPAC2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CC2(CCN(C(=O)c3c(F)cccc3Cl)CC2)OC1=O
InChIInChI=1S/C22H19ClFN3O3/c23-17-6-3-7-18(24)19(17)20(28)26-10-8-22(9-11-26)14-27(21(29)30-22)13-16-5-2-1-4-15(16)12-25/h1-7H,8-11,13-14H2
InChIKeyURZDEWYAYGBTHU-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.98
Rot. Bonds3

About 2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile

2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (PubChem CID 66901800) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
PubChem CID66901800
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC Name2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CC2(CCN(C(=O)c3c(F)cccc3Cl)CC2)OC1=O
InChIInChI=1S/C22H19ClFN3O3/c23-17-6-3-7-18(24)19(17)20(28)26-10-8-22(9-11-26)14-27(21(29)30-22)13-16-5-2-1-4-15(16)12-25/h1-7H,8-11,13-14H2
InChIKeyURZDEWYAYGBTHU-UHFFFAOYSA-N
XLogP3.98
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(2,6-dichlorobenzoyl)-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11992888
3-[(2-fluorophenyl)methyl]-8-(3-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901933
2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66901875
[3-[(2-cyanophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-(2,5-difluorophenyl)carbamate
CID 68979389
4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66902239
(2-chloro-6-fluorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 139023381
2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 70743685
3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901855
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
4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
CID 22975687
3-(2-chloro-6-fluorobenzoyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 135108909
(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124977860

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (CID 66901800) is 2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CC2(CCN(C(=O)c3c(F)cccc3Cl)CC2)OC1=O.
What is the InChIKey of 2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The InChIKey is URZDEWYAYGBTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c23-17-6-3-7-18(24)19(17)20(28)26-10-8-22(9-11-26)14-27(21(29)30-22)13-16-5-2-1-4-15(16)12-25/h1-7H,8-11,13-14H2.
What are the key properties of 2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile has a molecular weight of 427.86 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 66901800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).