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

C22H30F2N4O — CID 137298729

IUPAC4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESCC(C)CCN1CCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C22H30F2N4O/c1-15(2)7-9-27-10-8-22(14-27)20(25-18-5-3-4-6-18)26-21(29)28(22)19-12-16(23)11-17(24)13-19/h11-13,15,18H,3-10,14H2,1-2H3,(H,25,26,29)
InChIKeyVUVVPHLLFVBEFN-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.33
Rot. Bonds5

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

4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one (PubChem CID 137298729) has the molecular formula C22H30F2N4O and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one
PubChem CID137298729
Molecular FormulaC22H30F2N4O
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESCC(C)CCN1CCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C22H30F2N4O/c1-15(2)7-9-27-10-8-22(14-27)20(25-18-5-3-4-6-18)26-21(29)28(22)19-12-16(23)11-17(24)13-19/h11-13,15,18H,3-10,14H2,1-2H3,(H,25,26,29)
InChIKeyVUVVPHLLFVBEFN-UHFFFAOYSA-N
XLogP4.33
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.33
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)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one with MolForge

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Related Compounds

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
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-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
7-(Cyclohexylmethyl)-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298772
4-Cyclopentylimino-1-(3,5-difluorophenyl)-9-(3-methylbutyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298801
4-Cyclopentylimino-8-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298817
9-(Cyclohexylmethyl)-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298823

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The IUPAC name of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one (CID 137298729) is 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The canonical SMILES for 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one is CC(C)CCN1CCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cc(F)cc(F)c1.
What is the InChIKey of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The InChIKey is VUVVPHLLFVBEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O/c1-15(2)7-9-27-10-8-22(14-27)20(25-18-5-3-4-6-18)26-21(29)28(22)19-12-16(23)11-17(24)13-19/h11-13,15,18H,3-10,14H2,1-2H3,(H,25,26,29).
What are the key properties of 4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
4-cyclopentylimino-1-(3,5-difluorophenyl)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one has a molecular weight of 404.51 g/mol, XLogP of 4.33, 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)-7-(3-methylbutyl)-1,3,7-triazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 137298729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).