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

C21H28F2N2O2 — CID 25459714

IUPAC(5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCC(C)(C)CC(=O)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1
InChIInChI=1S/C21H28F2N2O2/c1-20(2,3)12-17(26)25-11-9-21(14-25)8-5-10-24(19(21)27)13-15-6-4-7-16(22)18(15)23/h4,6-7H,5,8-14H2,1-3H3/t21-/m1/s1
InChIKeyLMMCDTPVCPEMLQ-OAQYLSRUSA-N
MW378.46 g/mol
LogP3.74
Rot. Bonds3

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

(5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 25459714) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is (5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID25459714
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC Name(5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCC(C)(C)CC(=O)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1
InChIInChI=1S/C21H28F2N2O2/c1-20(2,3)12-17(26)25-11-9-21(14-25)8-5-10-24(19(21)27)13-15-6-4-7-16(22)18(15)23/h4,6-7H,5,8-14H2,1-3H3/t21-/m1/s1
InChIKeyLMMCDTPVCPEMLQ-OAQYLSRUSA-N
XLogP3.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25454216
(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-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42567368
N-[2-[7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]acetamide
CID 45233045
2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45192111
7-[(2,3-dimethoxyphenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45198728
7-[(2,3-difluorophenyl)methyl]-2-(5-methylpyrazolidine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 74441594
(5S)-2-(cyclopentanecarbonyl)-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25298738
(5S)-7-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25370197
(5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 126426601
2-[(5R)-7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-methylacetamide
CID 126451065
(5S)-7-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
CID 25372789

Frequently Asked Questions

What is the IUPAC name of (5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one (CID 25459714) is (5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one is CC(C)(C)CC(=O)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1.
What is the InChIKey of (5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is LMMCDTPVCPEMLQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28F2N2O2/c1-20(2,3)12-17(26)25-11-9-21(14-25)8-5-10-24(19(21)27)13-15-6-4-7-16(22)18(15)23/h4,6-7H,5,8-14H2,1-3H3/t21-/m1/s1.
What are the key properties of (5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one?
(5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 378.46 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-[(2,3-difluorophenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 25459714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).