8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one

C36H37FN4O2 — CID 142872107

About 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one

8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 142872107) has the molecular formula C36H37FN4O2 and a molecular weight of 576.72 g/mol. Its IUPAC name is 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 142872107
• Molecular Formula: C36H37FN4O2
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.29
• IUPAC Name: 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: C/C(=N\C[C@@H](O)CN1CN(c2ccc(F)cc2)C2(CCN(C3Cc4cccc5cccc3c45)CC2)C1=O)c1ccccc1
• InChI: InChI=1S/C36H37FN4O2/c1-25(26-7-3-2-4-8-26)38-22-31(42)23-40-24-41(30-15-13-29(37)14-16-30)36(35(40)43)17-19-39(20-18-36)33-21-28-11-5-9-27-10-6-12-32(33)34(27)28/h2-16,31,33,42H,17-24H2,1H3/b38-25+/t31-,33?/m1/s1
• InChIKey: KNSUIHFXBUSHOY-IFHLFERTSA-N
• XLogP: 5.59
• TPSA: 59.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	5.59
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 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 142872107) is 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one is C/C(=N\C[C@@H](O)CN1CN(c2ccc(F)cc2)C2(CCN(C3Cc4cccc5cccc3c45)CC2)C1=O)c1ccccc1.

What is the InChIKey of 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is KNSUIHFXBUSHOY-IFHLFERTSA-N. The full InChI is InChI=1S/C36H37FN4O2/c1-25(26-7-3-2-4-8-26)38-22-31(42)23-40-24-41(30-15-13-29(37)14-16-30)36(35(40)43)17-19-39(20-18-36)33-21-28-11-5-9-27-10-6-12-32(33)34(27)28/h2-16,31,33,42H,17-24H2,1H3/b38-25+/t31-,33?/m1/s1.

What are the key properties of 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one?

8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 576.72 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 142872107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).