9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one

C26H30F2N4O — CID 137298780

IUPAC9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCCN(Cc3ccccc3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C26H30F2N4O/c27-20-14-21(28)16-23(15-20)32-25(33)30-24(29-22-10-5-2-6-11-22)26(32)12-7-13-31(18-26)17-19-8-3-1-4-9-19/h1,3-4,8-9,14-16,22H,2,5-7,10-13,17-18H2,(H,29,30,33)
InChIKeySIORXGOQJFDBNG-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.26
Rot. Bonds4

About 9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one

9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298780) has the molecular formula C26H30F2N4O and a molecular weight of 452.55 g/mol. Its IUPAC name is 9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298780
Molecular FormulaC26H30F2N4O
Molecular Weight452.55 g/mol
Exact Mass452.24
IUPAC Name9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCCN(Cc3ccccc3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C26H30F2N4O/c27-20-14-21(28)16-23(15-20)32-25(33)30-24(29-22-10-5-2-6-11-22)26(32)12-7-13-31(18-26)17-19-8-3-1-4-9-19/h1,3-4,8-9,14-16,22H,2,5-7,10-13,17-18H2,(H,29,30,33)
InChIKeySIORXGOQJFDBNG-UHFFFAOYSA-N
XLogP5.26
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one with MolForge

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Related Compounds

4-(Cyclohexylamino)-1-(3-fluorophenyl)-8-{[3-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875808
N-{4-[8-benzyl-4-(cyclohexylamino)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-1-yl]phenyl}acetamide
CID 135875804
N-(4-{[4-(Cyclohexylamino)-1-(3-Fluorophenyl)-2-Oxo-1,3,8-Triazaspiro[4.5]dec-3-En-8-Yl]methyl}phenyl)acetamide
CID 135875806
4-(Cyclohexylamino)-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875807
8-Benzyl-4-(cyclohexylamino)-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135492826
8-Benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875803
4-(Cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875805
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-phenyl-ethyl]-3-(4-fluoro-phenyl)-urea
CID 44401203
1-(4-Fluoro-phenyl)-3-[2-phenyl-2-(4-phenyl-piperazin-1-yl)-ethyl]-urea
CID 44401209
US11033539, Cpd. No. 7-5
CID 159915214
1,8-Dibenzyl-4-(cyclohexylamino)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875883
4-(Cyclohexylamino)-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875884

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298780) is 9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one is O=C1N/C(=N\C2CCCCC2)C2(CCCN(Cc3ccccc3)C2)N1c1cc(F)cc(F)c1.
What is the InChIKey of 9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is SIORXGOQJFDBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O/c27-20-14-21(28)16-23(15-20)32-25(33)30-24(29-22-10-5-2-6-11-22)26(32)12-7-13-31(18-26)17-19-8-3-1-4-9-19/h1,3-4,8-9,14-16,22H,2,5-7,10-13,17-18H2,(H,29,30,33).
What are the key properties of 9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 452.55 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).