3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile

C22H22FN3O2S — CID 71532117

IUPAC3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile
SMILESC[C@@]1(c2cc(-c3cccc(C#N)c3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C22H22FN3O2S/c1-21(14-29(27,28)22(20(25)26-21)9-2-3-10-22)18-12-17(7-8-19(18)23)16-6-4-5-15(11-16)13-24/h4-8,11-12H,2-3,9-10,14H2,1H3,(H2,25,26)/t21-/m0/s1
InChIKeySRFOUNRPSJUNFZ-NRFANRHFSA-N
MW411.50 g/mol
LogP3.68
Rot. Bonds2

About 3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile

3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile (PubChem CID 71532117) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile
PubChem CID71532117
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile
SMILESC[C@@]1(c2cc(-c3cccc(C#N)c3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C22H22FN3O2S/c1-21(14-29(27,28)22(20(25)26-21)9-2-3-10-22)18-12-17(7-8-19(18)23)16-6-4-5-15(11-16)13-24/h4-8,11-12H,2-3,9-10,14H2,1H3,(H2,25,26)/t21-/m0/s1
InChIKeySRFOUNRPSJUNFZ-NRFANRHFSA-N
XLogP3.68
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile with MolForge

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Related Compounds

5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 71532119
(7R)-7-(2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 90024450
7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 78101254
(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 86715848
3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide
CID 86715899
(3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705735
(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705734
(6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine
CID 134301597
(7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide
CID 161148890
3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 90137909
(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
CID 89095125
3-[5-[2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125899

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile?
The IUPAC name of 3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile (CID 71532117) is 3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile?
The canonical SMILES for 3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile is C[C@@]1(c2cc(-c3cccc(C#N)c3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1.
What is the InChIKey of 3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile?
The InChIKey is SRFOUNRPSJUNFZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-21(14-29(27,28)22(20(25)26-21)9-2-3-10-22)18-12-17(7-8-19(18)23)16-6-4-5-15(11-16)13-24/h4-8,11-12H,2-3,9-10,14H2,1H3,(H2,25,26)/t21-/m0/s1.
What are the key properties of 3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile?
3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile has a molecular weight of 411.50 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile is sourced from PubChem (CID 71532117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).