2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C20H20F2N2O3 — CID 162441970

IUPAC2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CCN(C(=O)c1ccccc1OC(F)F)C2
InChIInChI=1S/C20H20F2N2O3/c1-19(2)11-20(9-13(10-23)16(19)25)7-8-24(12-20)17(26)14-5-3-4-6-15(14)27-18(21)22/h3-6,9,18H,7-8,11-12H2,1-2H3
InChIKeyJHKBYQJHSGPILL-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.57
Rot. Bonds3

About 2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 162441970) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID162441970
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CCN(C(=O)c1ccccc1OC(F)F)C2
InChIInChI=1S/C20H20F2N2O3/c1-19(2)11-20(9-13(10-23)16(19)25)7-8-24(12-20)17(26)14-5-3-4-6-15(14)27-18(21)22/h3-6,9,18H,7-8,11-12H2,1-2H3
InChIKeyJHKBYQJHSGPILL-UHFFFAOYSA-N
XLogP3.57
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162442130
(5S)-9,9-dimethyl-8-oxo-2-[2-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023931
(5S)-2-[1-(difluoromethyl)pyrazole-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024193
(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024174
(5R)-2-[6-(difluoromethyl)pyridine-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024011
(5S)-2-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023938
[2-(difluoromethoxy)phenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875311
(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024107
2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162441800
(5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023958
2-[2-methoxy-4-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 169023889
(5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024142

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of 2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 162441970) is 2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for 2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for 2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CCN(C(=O)c1ccccc1OC(F)F)C2.
What is the InChIKey of 2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is JHKBYQJHSGPILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-19(2)11-20(9-13(10-23)16(19)25)7-8-24(12-20)17(26)14-5-3-4-6-15(14)27-18(21)22/h3-6,9,18H,7-8,11-12H2,1-2H3.
What are the key properties of 2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 374.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)benzoyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 162441970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).