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

C32H39BrN4O4 — CID 110074089

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

2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-bromophenyl)acetamide (PubChem CID 110074089) has the molecular formula C32H39BrN4O4 and a molecular weight of 623.59 g/mol. Its IUPAC name is 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-bromophenyl)acetamide
• PubChem CID: 110074089
• Molecular Formula: C32H39BrN4O4
• Molecular Weight: 623.59 g/mol
• Exact Mass: 622.22
• IUPAC Name: 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-bromophenyl)acetamide
• SMILES: O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1ccc(Br)cc1
• InChI: InChI=1S/C32H39BrN4O4/c33-25-9-11-26(12-10-25)34-29(38)22-37-17-13-27-24(21-37)8-4-5-14-32(15-18-41-19-16-32)31(40)36-28(30(39)35-27)20-23-6-2-1-3-7-23/h1-7,9-12,24,27-28H,8,13-22H2,(H,34,38)(H,35,39)(H,36,40)/b5-4+/t24-,27+,28+/m0/s1
• InChIKey: QKICQKVSAVLVAA-MPFCTBKESA-N
• XLogP: 4.07
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.59
LogP ≤ 5	4.07
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,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-bromophenyl)acetamide?

The IUPAC name of 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-bromophenyl)acetamide (CID 110074089) is 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-bromophenyl)acetamide.

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

The canonical SMILES for 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-bromophenyl)acetamide is O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@H]2C1)CCOCC3)Nc1ccc(Br)cc1.

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

The InChIKey is QKICQKVSAVLVAA-MPFCTBKESA-N. The full InChI is InChI=1S/C32H39BrN4O4/c33-25-9-11-26(12-10-25)34-29(38)22-37-17-13-27-24(21-37)8-4-5-14-32(15-18-41-19-16-32)31(40)36-28(30(39)35-27)20-23-6-2-1-3-7-23/h1-7,9-12,24,27-28H,8,13-22H2,(H,34,38)(H,35,39)(H,36,40)/b5-4+/t24-,27+,28+/m0/s1.

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

2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 623.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 110074089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).