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

C24H26F2N4O — CID 137298848

IUPAC7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESO=C1N/C(=N\C2CCCC2)C2(CCN(Cc3ccccc3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C24H26F2N4O/c25-18-12-19(26)14-21(13-18)30-23(31)28-22(27-20-8-4-5-9-20)24(30)10-11-29(16-24)15-17-6-2-1-3-7-17/h1-3,6-7,12-14,20H,4-5,8-11,15-16H2,(H,27,28,31)
InChIKeyKSHIIVSTCDLCNN-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.48
Rot. Bonds4

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

7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one (PubChem CID 137298848) has the molecular formula C24H26F2N4O and a molecular weight of 424.50 g/mol. Its IUPAC name is 7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
PubChem CID137298848
Molecular FormulaC24H26F2N4O
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESO=C1N/C(=N\C2CCCC2)C2(CCN(Cc3ccccc3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C24H26F2N4O/c25-18-12-19(26)14-21(13-18)30-23(31)28-22(27-20-8-4-5-9-20)24(30)10-11-29(16-24)15-17-6-2-1-3-7-17/h1-3,6-7,12-14,20H,4-5,8-11,15-16H2,(H,27,28,31)
InChIKeyKSHIIVSTCDLCNN-UHFFFAOYSA-N
XLogP4.48
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
Methyl 4-cyclopentylimino-1-(3,5-difluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 137299517
4-Cyclohexylimino-9-(cyclohexylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298723
4-Cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298729

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The IUPAC name of 7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one (CID 137298848) is 7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The canonical SMILES for 7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one is O=C1N/C(=N\C2CCCC2)C2(CCN(Cc3ccccc3)C2)N1c1cc(F)cc(F)c1.
What is the InChIKey of 7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The InChIKey is KSHIIVSTCDLCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O/c25-18-12-19(26)14-21(13-18)30-23(31)28-22(27-20-8-4-5-9-20)24(30)10-11-29(16-24)15-17-6-2-1-3-7-17/h1-3,6-7,12-14,20H,4-5,8-11,15-16H2,(H,27,28,31).
What are the key properties of 7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one has a molecular weight of 424.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 137298848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).