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

C27H33F2N5O — CID 137298732

IUPAC4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESCN(C)c1ccc(CN2CCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H33F2N5O/c1-32(2)23-10-8-19(9-11-23)17-33-13-12-27(18-33)25(30-22-6-4-3-5-7-22)31-26(35)34(27)24-15-20(28)14-21(29)16-24/h8-11,14-16,22H,3-7,12-13,17-18H2,1-2H3,(H,30,31,35)
InChIKeyFXRQZVQGMIOHNI-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.94
Rot. Bonds5

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

4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one (PubChem CID 137298732) has the molecular formula C27H33F2N5O and a molecular weight of 481.59 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
PubChem CID137298732
Molecular FormulaC27H33F2N5O
Molecular Weight481.59 g/mol
Exact Mass481.27
IUPAC Name4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESCN(C)c1ccc(CN2CCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H33F2N5O/c1-32(2)23-10-8-19(9-11-23)17-33-13-12-27(18-33)25(30-22-6-4-3-5-7-22)31-26(35)34(27)24-15-20(28)14-21(29)16-24/h8-11,14-16,22H,3-7,12-13,17-18H2,1-2H3,(H,30,31,35)
InChIKeyFXRQZVQGMIOHNI-UHFFFAOYSA-N
XLogP4.94
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one (CID 137298732) is 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The canonical SMILES for 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one is CN(C)c1ccc(CN2CCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The InChIKey is FXRQZVQGMIOHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O/c1-32(2)23-10-8-19(9-11-23)17-33-13-12-27(18-33)25(30-22-6-4-3-5-7-22)31-26(35)34(27)24-15-20(28)14-21(29)16-24/h8-11,14-16,22H,3-7,12-13,17-18H2,1-2H3,(H,30,31,35).
What are the key properties of 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one has a molecular weight of 481.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-1,3,7-triazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 137298732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).