N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide

C32H39FN2O5 — CID 44201685

About N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 44201685) has the molecular formula C32H39FN2O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 44201685
• Molecular Formula: C32H39FN2O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.28
• IUPAC Name: N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: C1C[C@@H]2COC(=O)[C@H](CC/C=C\C[C@@H](C(=O)N2C1)CC(=O)N(CCO)CC3=CC=CC=C3)CC4=CC=C(C=C4)F
• InChI: InChI=1S/C32H39FN2O5/c33-28-15-13-24(14-16-28)20-27-11-6-2-5-10-26(31(38)35-17-7-12-29(35)23-40-32(27)39)21-30(37)34(18-19-36)22-25-8-3-1-4-9-25/h1-5,8-9,13-16,26-27,29,36H,6-7,10-12,17-23H2/b5-2-/t26-,27-,29-/m1/s1
• InChIKey: ULJQAAOTQMUQFH-IWIDGEJISA-N
• XLogP: 3.90
• TPSA: 87.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: 852

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
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 N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide (CID 44201685) is N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide is C1C[C@@H]2COC(=O)[C@H](CC/C=C\C[C@@H](C(=O)N2C1)CC(=O)N(CCO)CC3=CC=CC=C3)CC4=CC=C(C=C4)F.

What is the InChIKey of N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is ULJQAAOTQMUQFH-IWIDGEJISA-N. The full InChI is InChI=1S/C32H39FN2O5/c33-28-15-13-24(14-16-28)20-27-11-6-2-5-10-26(31(38)35-17-7-12-29(35)23-40-32(27)39)21-30(37)34(18-19-36)22-25-8-3-1-4-9-25/h1-5,8-9,13-16,26-27,29,36H,6-7,10-12,17-23H2/b5-2-/t26-,27-,29-/m1/s1.

What are the key properties of N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 550.70 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 44201685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).