2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone

C21H23FN4O4S — CID 158401285

IUPAC2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@]4(CCOC4)C(N)=N3)c2)cn1
InChIInChI=1S/C21H23FN4O4S/c1-13-9-25-17(10-24-13)18(27)8-14-3-4-16(22)15(7-14)20(2)12-31(28,29)21(19(23)26-20)5-6-30-11-21/h3-4,7,9-10H,5-6,8,11-12H2,1-2H3,(H2,23,26)/t20-,21-/m0/s1
InChIKeyGYDAUTBSSIPGKJ-SFTDATJTSA-N
MW446.50 g/mol
LogP1.51
Rot. Bonds4

About 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone

2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone (PubChem CID 158401285) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
PubChem CID158401285
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@]4(CCOC4)C(N)=N3)c2)cn1
InChIInChI=1S/C21H23FN4O4S/c1-13-9-25-17(10-24-13)18(27)8-14-3-4-16(22)15(7-14)20(2)12-31(28,29)21(19(23)26-20)5-6-30-11-21/h3-4,7,9-10H,5-6,8,11-12H2,1-2H3,(H2,23,26)/t20-,21-/m0/s1
InChIKeyGYDAUTBSSIPGKJ-SFTDATJTSA-N
XLogP1.51
TPSA124.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone
CID 159714155
2-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158480383
2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 149086839
2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 153235513
N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide
CID 90289826
2-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158136189
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
CID 161444056
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158644177
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-2-cyclopropylacetamide
CID 90289753
2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 162057849
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-methyloxetan-3-yl)ethanone
CID 149347021

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone (CID 158401285) is 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone is Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@]4(CCOC4)C(N)=N3)c2)cn1.
What is the InChIKey of 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone?
The InChIKey is GYDAUTBSSIPGKJ-SFTDATJTSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-13-9-25-17(10-24-13)18(27)8-14-3-4-16(22)15(7-14)20(2)12-31(28,29)21(19(23)26-20)5-6-30-11-21/h3-4,7,9-10H,5-6,8,11-12H2,1-2H3,(H2,23,26)/t20-,21-/m0/s1.
What are the key properties of 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone?
2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone has a molecular weight of 446.50 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone is sourced from PubChem (CID 158401285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).