8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one

C23H29FN4O3S — CID 155198397

IUPAC8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)CC1(c2cccc(F)c2)CCC2(CC1)CN(c1cnccc1S(C)(=O)=O)C(=O)N2
InChIInChI=1S/C23H29FN4O3S/c1-27(2)15-22(17-5-4-6-18(24)13-17)8-10-23(11-9-22)16-28(21(29)26-23)19-14-25-12-7-20(19)32(3,30)31/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,29)
InChIKeyNRGHNIGZBFPLFT-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.97
Rot. Bonds5

About 8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one

8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 155198397) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one
PubChem CID155198397
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Name8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)CC1(c2cccc(F)c2)CCC2(CC1)CN(c1cnccc1S(C)(=O)=O)C(=O)N2
InChIInChI=1S/C23H29FN4O3S/c1-27(2)15-22(17-5-4-6-18(24)13-17)8-10-23(11-9-22)16-28(21(29)26-23)19-14-25-12-7-20(19)32(3,30)31/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,29)
InChIKeyNRGHNIGZBFPLFT-UHFFFAOYSA-N
XLogP2.97
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chloro-4-methylpyrimidin-5-yl)-8-ethyl-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
CID 170235847
8-(dimethylamino)-3-(2-ethyl-4-methylpyrimidin-5-yl)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
CID 157131245
8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
CID 172991670
1-[1-(3-fluorophenyl)cyclohexyl]-N,N-dimethylmethanamine
CID 53321082
8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130201282
8-(dimethylamino)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
CID 130201424
8-(dimethylamino)-3-(2-fluorophenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130200962
8-(dimethylamino)-3-(3-methylsulfonylphenyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130201120
3-(5-cyclopropyloxy-3-methyl-2-pyridinyl)-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
CID 172991650
8-(dimethylamino)-3-[5-(3-fluorooxetan-3-yl)-3-methylpyrazin-2-yl]-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
CID 172991669
8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 130200930
8-(dimethylamino)-3-(3-fluoro-2-pyridinyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130201419

Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one (CID 155198397) is 8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one is CN(C)CC1(c2cccc(F)c2)CCC2(CC1)CN(c1cnccc1S(C)(=O)=O)C(=O)N2.
What is the InChIKey of 8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is NRGHNIGZBFPLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-27(2)15-22(17-5-4-6-18(24)13-17)8-10-23(11-9-22)16-28(21(29)26-23)19-14-25-12-7-20(19)32(3,30)31/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,29).
What are the key properties of 8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one?
8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 460.58 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-8-(3-fluorophenyl)-3-(4-methylsulfonyl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155198397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).