2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one

C26H31FN2O2 — CID 59138149

IUPAC2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC)ccc2F)cc1
InChIInChI=1S/C26H31FN2O2/c1-3-4-8-24-28-26(15-6-5-7-16-26)25(30)29(24)18-19-9-11-20(12-10-19)22-17-21(31-2)13-14-23(22)27/h9-14,17H,3-8,15-16,18H2,1-2H3
InChIKeyJEVZPQLQHPRNJE-UHFFFAOYSA-N
MW422.54 g/mol
LogP6.14
Rot. Bonds7

About 2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one

2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one (PubChem CID 59138149) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one
PubChem CID59138149
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC)ccc2F)cc1
InChIInChI=1S/C26H31FN2O2/c1-3-4-8-24-28-26(15-6-5-7-16-26)25(30)29(24)18-19-9-11-20(12-10-19)22-17-21(31-2)13-14-23(22)27/h9-14,17H,3-8,15-16,18H2,1-2H3
InChIKeyJEVZPQLQHPRNJE-UHFFFAOYSA-N
XLogP6.14
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one with MolForge

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Related Compounds

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid
CID 59138079
2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 58663241
ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138099
2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 59138353
2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile
CID 59138247
5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 24945674
2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
CID 59138123
2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
CID 24944672
2-butyl-3-[[4-[2-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 145150164
3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
CID 71131058
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138086
ethyl 2-[4-bromo-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138125

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one (CID 59138149) is 2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC)ccc2F)cc1.
What is the InChIKey of 2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one?
The InChIKey is JEVZPQLQHPRNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-3-4-8-24-28-26(15-6-5-7-16-26)25(30)29(24)18-19-9-11-20(12-10-19)22-17-21(31-2)13-14-23(22)27/h9-14,17H,3-8,15-16,18H2,1-2H3.
What are the key properties of 2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one?
2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one has a molecular weight of 422.54 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 59138149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).