(5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one

C18H22F2N2O2S — CID 25454216

IUPAC(5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCSCC(=O)N1CC[C@@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1
InChIInChI=1S/C18H22F2N2O2S/c1-25-11-15(23)22-9-7-18(12-22)6-3-8-21(17(18)24)10-13-4-2-5-14(19)16(13)20/h2,4-5H,3,6-12H2,1H3/t18-/m0/s1
InChIKeyLMRUFUAXOZGGCD-SFHVURJKSA-N
MW368.45 g/mol
LogP2.67
Rot. Bonds4

About (5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 25454216) has the molecular formula C18H22F2N2O2S and a molecular weight of 368.45 g/mol. Its IUPAC name is (5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID25454216
Molecular FormulaC18H22F2N2O2S
Molecular Weight368.45 g/mol
Exact Mass368.14
IUPAC Name(5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCSCC(=O)N1CC[C@@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1
InChIInChI=1S/C18H22F2N2O2S/c1-25-11-15(23)22-9-7-18(12-22)6-3-8-21(17(18)24)10-13-4-2-5-14(19)16(13)20/h2,4-5H,3,6-12H2,1H3/t18-/m0/s1
InChIKeyLMRUFUAXOZGGCD-SFHVURJKSA-N
XLogP2.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42567368
(5S)-7-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25370197
(5R)-2-(3-aminopropanoyl)-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 126451477
(5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25459714
N-[2-[7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]acetamide
CID 45233045
(5S)-2-(cyclopentanecarbonyl)-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25298738
(5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 126426601
7-[(2,3-difluorophenyl)methyl]-2-(5-methylpyrazolidine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 74441594
2-[(5R)-7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-methylacetamide
CID 126451065
7-[2-(2,3-difluorophenyl)acetyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175646532
(5S)-7-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
CID 25372789
(5R)-2-(2-cyclopentylacetyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25292551

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one (CID 25454216) is (5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one is CSCC(=O)N1CC[C@@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1.
What is the InChIKey of (5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is LMRUFUAXOZGGCD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22F2N2O2S/c1-25-11-15(23)22-9-7-18(12-22)6-3-8-21(17(18)24)10-13-4-2-5-14(19)16(13)20/h2,4-5H,3,6-12H2,1H3/t18-/m0/s1.
What are the key properties of (5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 368.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 25454216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).