2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide

C33H41FN4O4 — CID 133065888

About 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide

2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 133065888) has the molecular formula C33H41FN4O4 and a molecular weight of 576.71 g/mol. Its IUPAC name is 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide
• PubChem CID: 133065888
• Molecular Formula: C33H41FN4O4
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.31
• IUPAC Name: 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide
• SMILES: O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3)NCc1cccc(F)c1
• InChI: InChI=1S/C33H41FN4O4/c34-27-11-6-9-25(19-27)21-35-30(39)23-38-16-12-28-26(22-38)10-4-5-13-33(14-17-42-18-15-33)32(41)37-29(31(40)36-28)20-24-7-2-1-3-8-24/h1-9,11,19,26,28-29H,10,12-18,20-23H2,(H,35,39)(H,36,40)(H,37,41)/b5-4+/t26-,28-,29-/m1/s1
• InChIKey: FYXSMWUCMFLGFM-AZGNZKEWSA-N
• XLogP: 3.12
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide (CID 133065888) is 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide is O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3)NCc1cccc(F)c1.

What is the InChIKey of 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide?

The InChIKey is FYXSMWUCMFLGFM-AZGNZKEWSA-N. The full InChI is InChI=1S/C33H41FN4O4/c34-27-11-6-9-25(19-27)21-35-30(39)23-38-16-12-28-26(22-38)10-4-5-13-33(14-17-42-18-15-33)32(41)37-29(31(40)36-28)20-24-7-2-1-3-8-24/h1-9,11,19,26,28-29H,10,12-18,20-23H2,(H,35,39)(H,36,40)(H,37,41)/b5-4+/t26-,28-,29-/m1/s1.

What are the key properties of 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide?

2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 576.71 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 133065888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).