5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile

C28H33FN4O — CID 130201489

IUPAC5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(F)c(C#N)c1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H33FN4O/c1-31(2)28(23-9-4-3-5-10-23)15-13-27(14-16-28)20-32(24-11-12-25(29)22(17-24)18-30)26(34)33(27)19-21-7-6-8-21/h3-5,9-12,17,21H,6-8,13-16,19-20H2,1-2H3
InChIKeyXZZBMRWHFIFIDE-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.51
Rot. Bonds5

About 5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile

5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile (PubChem CID 130201489) has the molecular formula C28H33FN4O and a molecular weight of 460.60 g/mol. Its IUPAC name is 5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile
PubChem CID130201489
Molecular FormulaC28H33FN4O
Molecular Weight460.60 g/mol
Exact Mass460.26
IUPAC Name5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(F)c(C#N)c1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H33FN4O/c1-31(2)28(23-9-4-3-5-10-23)15-13-27(14-16-28)20-32(24-11-12-25(29)22(17-24)18-30)26(34)33(27)19-21-7-6-8-21/h3-5,9-12,17,21H,6-8,13-16,19-20H2,1-2H3
InChIKeyXZZBMRWHFIFIDE-UHFFFAOYSA-N
XLogP5.51
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-Cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 11752320
1-(3-Cyano-phenyl)-3-{3-[3-(4-fluoro-benzyl)-pyrrolidin-1-yl]-propyl}-urea
CID 44289762
1-[[4-(3-Cyanophenyl)phenyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 44405417
5-[3-[2-(1,3-Dihydroisoindol-2-yl)ethyl]-2-oxoimidazolidin-1-yl]-2-fluorobenzonitrile
CID 45268987
2-Fluoro-5-[2-oxo-3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]imidazolidin-1-yl]benzonitrile
CID 45271516
2-Fluoro-5-[2-oxo-3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]imidazolidin-1-yl]benzonitrile
CID 45273293
US10807988, Example SC_3189
CID 130200921
US10807988, Example SC_3268
CID 130200962
US10807988, Example SC_3263
CID 130200974
US10807988, Example SC_3206
CID 130201097
US10807988, Example SC_3178
CID 130201158
US10807988, Example SC_3156
CID 130201324

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile (CID 130201489) is 5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(F)c(C#N)c1)C(=O)N2CC1CCC1.
What is the InChIKey of 5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile?
The InChIKey is XZZBMRWHFIFIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O/c1-31(2)28(23-9-4-3-5-10-23)15-13-27(14-16-28)20-32(24-11-12-25(29)22(17-24)18-30)26(34)33(27)19-21-7-6-8-21/h3-5,9-12,17,21H,6-8,13-16,19-20H2,1-2H3.
What are the key properties of 5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile?
5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile has a molecular weight of 460.60 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 130201489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).