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

C26H30FN5O2 — CID 136592841

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

4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 136592841) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 136592841
• Molecular Formula: C26H30FN5O2
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.24
• IUPAC Name: 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: O=Nc1cccc(CN2CCC3(CC2)/C(=N/C2CCCCC2)NC(=O)N3c2cccc(F)c2)c1
• InChI: InChI=1S/C26H30FN5O2/c27-20-7-5-11-23(17-20)32-25(33)29-24(28-21-8-2-1-3-9-21)26(32)12-14-31(15-13-26)18-19-6-4-10-22(16-19)30-34/h4-7,10-11,16-17,21H,1-3,8-9,12-15,18H2,(H,28,29,33)
• InChIKey: KOIHIALCORSIGE-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 77.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 136592841) is 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is O=Nc1cccc(CN2CCC3(CC2)/C(=N/C2CCCCC2)NC(=O)N3c2cccc(F)c2)c1.

What is the InChIKey of 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is KOIHIALCORSIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c27-20-7-5-11-23(17-20)32-25(33)29-24(28-21-8-2-1-3-9-21)26(32)12-14-31(15-13-26)18-19-6-4-10-22(16-19)30-34/h4-7,10-11,16-17,21H,1-3,8-9,12-15,18H2,(H,28,29,33).

What are the key properties of 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 463.56 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 136592841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).