3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile

C25H35FN4O — CID 130202916

IUPAC3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)C#N)C(=O)N2CC1(F)CC1
InChIInChI=1S/C25H35FN4O/c1-22(2,16-27)17-29-19-24(30(21(29)31)18-23(26)10-11-23)12-14-25(15-13-24,28(3)4)20-8-6-5-7-9-20/h5-9H,10-15,17-19H2,1-4H3
InChIKeyDZLAOMAFKCXUPK-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.55
Rot. Bonds6

About 3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile

3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (PubChem CID 130202916) has the molecular formula C25H35FN4O and a molecular weight of 426.58 g/mol. Its IUPAC name is 3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
PubChem CID130202916
Molecular FormulaC25H35FN4O
Molecular Weight426.58 g/mol
Exact Mass426.28
IUPAC Name3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)C#N)C(=O)N2CC1(F)CC1
InChIInChI=1S/C25H35FN4O/c1-22(2,16-27)17-29-19-24(30(21(29)31)18-23(26)10-11-23)12-14-25(15-13-24,28(3)4)20-8-6-5-7-9-20/h5-9H,10-15,17-19H2,1-4H3
InChIKeyDZLAOMAFKCXUPK-UHFFFAOYSA-N
XLogP4.55
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (CID 130202916) is 3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)C#N)C(=O)N2CC1(F)CC1.
What is the InChIKey of 3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The InChIKey is DZLAOMAFKCXUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O/c1-22(2,16-27)17-29-19-24(30(21(29)31)18-23(26)10-11-23)12-14-25(15-13-24,28(3)4)20-8-6-5-7-9-20/h5-9H,10-15,17-19H2,1-4H3.
What are the key properties of 3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile has a molecular weight of 426.58 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(dimethylamino)-1-[(1-fluorocyclopropyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 130202916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).