(5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one

C18H24F2N2O3S — CID 42214003

IUPAC(5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCCCS(=O)(=O)N1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C18H24F2N2O3S/c1-2-10-26(24,25)22-9-7-18(13-22)6-3-8-21(17(18)23)12-14-4-5-15(19)16(20)11-14/h4-5,11H,2-3,6-10,12-13H2,1H3/t18-/m0/s1
InChIKeyQCLIJJFDRHZTBU-SFHVURJKSA-N
MW386.46 g/mol
LogP2.52
Rot. Bonds5

About (5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 42214003) has the molecular formula C18H24F2N2O3S and a molecular weight of 386.46 g/mol. Its IUPAC name is (5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
PubChem CID42214003
Molecular FormulaC18H24F2N2O3S
Molecular Weight386.46 g/mol
Exact Mass386.15
IUPAC Name(5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCCCS(=O)(=O)N1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C18H24F2N2O3S/c1-2-10-26(24,25)22-9-7-18(13-22)6-3-8-21(17(18)23)12-14-4-5-15(19)16(20)11-14/h4-5,11H,2-3,6-10,12-13H2,1H3/t18-/m0/s1
InChIKeyQCLIJJFDRHZTBU-SFHVURJKSA-N
XLogP2.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45214580
7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45200848
(5R)-7-[(3,4-difluorophenyl)methyl]-2-[(E)-2-methylbut-2-enyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25284014
(5S)-N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 26315460
(5R)-7-[(3,4-difluorophenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25459558
(5R)-2-(cyclobutanecarbonyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25283016
7-[(3,4-difluorophenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 45232194
7-[(3,4-difluorophenyl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45235909
7-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131659144
(5R)-2-methylsulfonyl-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25309135
(5S)-7-ethylsulfonyl-2-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97451697
7-[(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfonyl-2,7-diazaspiro[4.5]decan-6-one
CID 45222479

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one (CID 42214003) is (5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one is CCCS(=O)(=O)N1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1.
What is the InChIKey of (5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is QCLIJJFDRHZTBU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24F2N2O3S/c1-2-10-26(24,25)22-9-7-18(13-22)6-3-8-21(17(18)23)12-14-4-5-15(19)16(20)11-14/h4-5,11H,2-3,6-10,12-13H2,1H3/t18-/m0/s1.
What are the key properties of (5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 386.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(3,4-difluorophenyl)methyl]-2-propylsulfonyl-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 42214003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).