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

C23H32F2N4O — CID 137298801

IUPAC4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCC(C)CCN1CCCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C23H32F2N4O/c1-16(2)8-11-28-10-5-9-23(15-28)21(26-19-6-3-4-7-19)27-22(30)29(23)20-13-17(24)12-18(25)14-20/h12-14,16,19H,3-11,15H2,1-2H3,(H,26,27,30)
InChIKeyTXEZNSVAEFBDQO-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.72
Rot. Bonds5

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

4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298801) has the molecular formula C23H32F2N4O and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298801
Molecular FormulaC23H32F2N4O
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCC(C)CCN1CCCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C23H32F2N4O/c1-16(2)8-11-28-10-5-9-23(15-28)21(26-19-6-3-4-7-19)27-22(30)29(23)20-13-17(24)12-18(25)14-20/h12-14,16,19H,3-11,15H2,1-2H3,(H,26,27,30)
InChIKeyTXEZNSVAEFBDQO-UHFFFAOYSA-N
XLogP4.72
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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
4-Cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298732
4-Cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298750

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298801) is 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one is CC(C)CCN1CCCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1.
What is the InChIKey of 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is TXEZNSVAEFBDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N4O/c1-16(2)8-11-28-10-5-9-23(15-28)21(26-19-6-3-4-7-19)27-22(30)29(23)20-13-17(24)12-18(25)14-20/h12-14,16,19H,3-11,15H2,1-2H3,(H,26,27,30).
What are the key properties of 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 418.53 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).