(5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one

C21H26F2N2O3 — CID 126426601

IUPAC(5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCOCC1(C(=O)N2CC[C@@]3(CCCN(Cc4cccc(F)c4F)C3=O)C2)CC1
InChIInChI=1S/C21H26F2N2O3/c1-28-14-21(7-8-21)19(27)25-11-9-20(13-25)6-3-10-24(18(20)26)12-15-4-2-5-16(22)17(15)23/h2,4-5H,3,6-14H2,1H3/t20-/m0/s1
InChIKeyGBZLXVBFHWHYAR-FQEVSTJZSA-N
MW392.45 g/mol
LogP2.73
Rot. Bonds5

About (5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 126426601) has the molecular formula C21H26F2N2O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is (5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID126426601
Molecular FormulaC21H26F2N2O3
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCOCC1(C(=O)N2CC[C@@]3(CCCN(Cc4cccc(F)c4F)C3=O)C2)CC1
InChIInChI=1S/C21H26F2N2O3/c1-28-14-21(7-8-21)19(27)25-11-9-20(13-25)6-3-10-24(18(20)26)12-15-4-2-5-16(22)17(15)23/h2,4-5H,3,6-14H2,1H3/t20-/m0/s1
InChIKeyGBZLXVBFHWHYAR-FQEVSTJZSA-N
XLogP2.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(4-fluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 119061583
(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-(3,3-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
(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-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126426622
N-[2-[7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]acetamide
CID 45233045
2-[(5R)-7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-methylacetamide
CID 126451065
7-[(2,3-difluorophenyl)methyl]-2-(5-methylpyrazolidine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 74441594
(5S)-2-(1-aminocyclopropanecarbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 126442122
(5S)-7-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25370197

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one (CID 126426601) is (5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one is COCC1(C(=O)N2CC[C@@]3(CCCN(Cc4cccc(F)c4F)C3=O)C2)CC1.
What is the InChIKey of (5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is GBZLXVBFHWHYAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26F2N2O3/c1-28-14-21(7-8-21)19(27)25-11-9-20(13-25)6-3-10-24(18(20)26)12-15-4-2-5-16(22)17(15)23/h2,4-5H,3,6-14H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 392.45 g/mol, XLogP of 2.73, 5 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-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 126426601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).