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

C33H40F2N4O5 — CID 171147630

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

2-[(1R,4R,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(difluoromethoxy)phenyl]acetamide (PubChem CID 171147630) has the molecular formula C33H40F2N4O5 and a molecular weight of 610.70 g/mol. Its IUPAC name is 2-[(1R,4R,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4R,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
• PubChem CID: 171147630
• Molecular Formula: C33H40F2N4O5
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.30
• IUPAC Name: 2-[(1R,4R,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
• SMILES: O=C(CN1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@H]2C1)CCOCC3)Nc1ccc(OC(F)F)cc1
• InChI: InChI=1S/C33H40F2N4O5/c34-32(35)44-26-11-9-25(10-12-26)36-29(40)22-39-17-13-27-24(21-39)8-4-5-14-33(15-18-43-19-16-33)31(42)38-28(30(41)37-27)20-23-6-2-1-3-7-23/h1-7,9-12,24,27-28,32H,8,13-22H2,(H,36,40)(H,37,41)(H,38,42)/t24-,27+,28+/m0/s1
• InChIKey: VBHZSUGDQISSQD-HNPKZYAISA-N
• XLogP: 3.91
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,4R,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(difluoromethoxy)phenyl]acetamide (CID 171147630) is 2-[(1R,4R,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(difluoromethoxy)phenyl]acetamide.

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

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

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

The InChIKey is VBHZSUGDQISSQD-HNPKZYAISA-N. The full InChI is InChI=1S/C33H40F2N4O5/c34-32(35)44-26-11-9-25(10-12-26)36-29(40)22-39-17-13-27-24(21-39)8-4-5-14-33(15-18-43-19-16-33)31(42)38-28(30(41)37-27)20-23-6-2-1-3-7-23/h1-7,9-12,24,27-28,32H,8,13-22H2,(H,36,40)(H,37,41)(H,38,42)/t24-,27+,28+/m0/s1.

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

2-[(1R,4R,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(difluoromethoxy)phenyl]acetamide has a molecular weight of 610.70 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 171147630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).