8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one

C24H30FN3O3S — CID 130201534

IUPAC8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1ccccc1CS(C)(=O)=O)C(=O)N2
InChIInChI=1S/C24H30FN3O3S/c1-27(2)24(19-8-6-9-20(25)15-19)13-11-23(12-14-24)17-28(22(29)26-23)21-10-5-4-7-18(21)16-32(3,30)31/h4-10,15H,11-14,16-17H2,1-3H3,(H,26,29)
InChIKeyRBQAVNCUSHZLRK-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.67
Rot. Bonds5

About 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201534) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201534
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC Name8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1ccccc1CS(C)(=O)=O)C(=O)N2
InChIInChI=1S/C24H30FN3O3S/c1-27(2)24(19-8-6-9-20(25)15-19)13-11-23(12-14-24)17-28(22(29)26-23)21-10-5-4-7-18(21)16-32(3,30)31/h4-10,15H,11-14,16-17H2,1-3H3,(H,26,29)
InChIKeyRBQAVNCUSHZLRK-UHFFFAOYSA-N
XLogP3.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one (CID 130201534) is 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1ccccc1CS(C)(=O)=O)C(=O)N2.
What is the InChIKey of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is RBQAVNCUSHZLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-27(2)24(19-8-6-9-20(25)15-19)13-11-23(12-14-24)17-28(22(29)26-23)21-10-5-4-7-18(21)16-32(3,30)31/h4-10,15H,11-14,16-17H2,1-3H3,(H,26,29).
What are the key properties of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 459.59 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).