8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one

C26H31FN4O — CID 135875803

IUPAC8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C26H31FN4O/c27-21-10-7-13-23(18-21)31-25(32)29-24(28-22-11-5-2-6-12-22)26(31)14-16-30(17-15-26)19-20-8-3-1-4-9-20/h1,3-4,7-10,13,18,22H,2,5-6,11-12,14-17,19H2,(H,28,29,32)
InChIKeyPLPAEWRELXZNRK-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.12
Rot. Bonds4

About 8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one

8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 135875803) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID135875803
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C26H31FN4O/c27-21-10-7-13-23(18-21)31-25(32)29-24(28-22-11-5-2-6-12-22)26(31)14-16-30(17-15-26)19-20-8-3-1-4-9-20/h1,3-4,7-10,13,18,22H,2,5-6,11-12,14-17,19H2,(H,28,29,32)
InChIKeyPLPAEWRELXZNRK-UHFFFAOYSA-N
XLogP5.12
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 135875803) is 8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one is O=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1.
What is the InChIKey of 8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is PLPAEWRELXZNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O/c27-21-10-7-13-23(18-21)31-25(32)29-24(28-22-11-5-2-6-12-22)26(31)14-16-30(17-15-26)19-20-8-3-1-4-9-20/h1,3-4,7-10,13,18,22H,2,5-6,11-12,14-17,19H2,(H,28,29,32).
What are the key properties of 8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 434.56 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 135875803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).