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

C33H41FN4O4 — CID 171147599

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

2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 171147599) has the molecular formula C33H41FN4O4 and a molecular weight of 576.71 g/mol. Its IUPAC name is 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• PubChem CID: 171147599
• Molecular Formula: C33H41FN4O4
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.31
• IUPAC Name: 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1F
• InChI: InChI=1S/C33H41FN4O4/c1-23-10-11-26(20-27(23)34)35-30(39)22-38-16-12-28-25(21-38)9-5-6-13-33(14-17-42-18-15-33)32(41)37-29(31(40)36-28)19-24-7-3-2-4-8-24/h2-8,10-11,20,25,28-29H,9,12-19,21-22H2,1H3,(H,35,39)(H,36,40)(H,37,41)/t25-,28+,29+/m1/s1
• InChIKey: CUWTYMQKVXFCGC-IGBKUBFESA-N
• XLogP: 3.75
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	3.75
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-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

The IUPAC name of 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 171147599) is 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@@H]3C2)CCOCC4)cc1F.

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

The InChIKey is CUWTYMQKVXFCGC-IGBKUBFESA-N. The full InChI is InChI=1S/C33H41FN4O4/c1-23-10-11-26(20-27(23)34)35-30(39)22-38-16-12-28-25(21-38)9-5-6-13-33(14-17-42-18-15-33)32(41)37-29(31(40)36-28)19-24-7-3-2-4-8-24/h2-8,10-11,20,25,28-29H,9,12-19,21-22H2,1H3,(H,35,39)(H,36,40)(H,37,41)/t25-,28+,29+/m1/s1.

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

2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 576.71 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 171147599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).