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

C20H28F2N2O — CID 42392250

IUPAC(5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCC(C)CCN1CC[C@@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1
InChIInChI=1S/C20H28F2N2O/c1-15(2)7-11-23-12-9-20(14-23)8-4-10-24(19(20)25)13-16-5-3-6-17(21)18(16)22/h3,5-6,15H,4,7-14H2,1-2H3/t20-/m0/s1
InChIKeyVRGNYSDDIRYLJO-FQEVSTJZSA-N
MW350.45 g/mol
LogP3.83
Rot. Bonds5

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

(5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 42392250) has the molecular formula C20H28F2N2O and a molecular weight of 350.45 g/mol. Its IUPAC name is (5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID42392250
Molecular FormulaC20H28F2N2O
Molecular Weight350.45 g/mol
Exact Mass350.22
IUPAC Name(5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCC(C)CCN1CC[C@@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1
InChIInChI=1S/C20H28F2N2O/c1-15(2)7-11-23-12-9-20(14-23)8-4-10-24(19(20)25)13-16-5-3-6-17(21)18(16)22/h3,5-6,15H,4,7-14H2,1-2H3/t20-/m0/s1
InChIKeyVRGNYSDDIRYLJO-FQEVSTJZSA-N
XLogP3.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42392252
(5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126426622
2-[(5R)-7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-methylacetamide
CID 126451065
3-[7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-ethylpropanamide
CID 119069233
(5S)-7-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
CID 25372789
(5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25454216
(5R)-2-cyclobutyl-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42526301
(5S)-7-[(2-fluorophenyl)methyl]-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42510508
N-[2-[7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]acetamide
CID 45233045
(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
(5R)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42567368

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one (CID 42392250) is (5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one is CC(C)CCN1CC[C@@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1.
What is the InChIKey of (5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is VRGNYSDDIRYLJO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28F2N2O/c1-15(2)7-11-23-12-9-20(14-23)8-4-10-24(19(20)25)13-16-5-3-6-17(21)18(16)22/h3,5-6,15H,4,7-14H2,1-2H3/t20-/m0/s1.
What are the key properties of (5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 350.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(2,3-difluorophenyl)methyl]-2-(3-methylbutyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 42392250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).