7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one

C25H28F2N4O — CID 137298977

IUPAC7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccccc3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C25H28F2N4O/c26-19-13-20(27)15-22(14-19)31-24(32)29-23(28-21-9-5-2-6-10-21)25(31)11-12-30(17-25)16-18-7-3-1-4-8-18/h1,3-4,7-8,13-15,21H,2,5-6,9-12,16-17H2,(H,28,29,32)
InChIKeyQOGBBVGACNWXPR-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.87
Rot. Bonds4

About 7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one

7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one (PubChem CID 137298977) has the molecular formula C25H28F2N4O and a molecular weight of 438.52 g/mol. Its IUPAC name is 7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
PubChem CID137298977
Molecular FormulaC25H28F2N4O
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccccc3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C25H28F2N4O/c26-19-13-20(27)15-22(14-19)31-24(32)29-23(28-21-9-5-2-6-10-21)25(31)11-12-30(17-25)16-18-7-3-1-4-8-18/h1,3-4,7-8,13-15,21H,2,5-6,9-12,16-17H2,(H,28,29,32)
InChIKeyQOGBBVGACNWXPR-UHFFFAOYSA-N
XLogP4.87
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-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
4-(Cyclohexylamino)-1-(3-fluorophenyl)-8-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 135875884
(5r,7s)-8-Benzyl-4-(Cyclohexylamino)-1-(3-Fluorophenyl)-7-Methyl-1,3,8-Triazaspiro[4.5]dec-3-En-2-One
CID 136652638
4-Cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298753
4-Cyclopentylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298881
4-Cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298723

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The IUPAC name of 7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one (CID 137298977) is 7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The canonical SMILES for 7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one is O=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccccc3)C2)N1c1cc(F)cc(F)c1.
What is the InChIKey of 7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The InChIKey is QOGBBVGACNWXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O/c26-19-13-20(27)15-22(14-19)31-24(32)29-23(28-21-9-5-2-6-10-21)25(31)11-12-30(17-25)16-18-7-3-1-4-8-18/h1,3-4,7-8,13-15,21H,2,5-6,9-12,16-17H2,(H,28,29,32).
What are the key properties of 7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one has a molecular weight of 438.52 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 137298977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).