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

C25H33FN2O5 — CID 146674550

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

2-[(3S,5E,9S,13S)-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 146674550) has the molecular formula C25H33FN2O5 and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[(3S,5E,9S,13S)-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: 2-[(3S,5E,9S,13S)-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: 146674550
• Molecular Formula: C25H33FN2O5
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.24
• IUPAC Name: 2-[(3S,5E,9S,13S)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO
• InChI: InChI=1S/C25H33FN2O5/c26-21-10-8-18(9-11-21)15-20-6-3-1-2-5-19(16-23(30)27-12-14-29)24(31)28-13-4-7-22(28)17-33-25(20)32/h1-2,8-11,19-20,22,29H,3-7,12-17H2,(H,27,30)/b2-1+/t19-,20-,22-/m0/s1
• InChIKey: WFWFNPMEAYYDAZ-APVMDLRESA-N
• XLogP: 2.37
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
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-[(3S,5E,9S,13S)-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 2-[(3S,5E,9S,13S)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide (CID 146674550) is 2-[(3S,5E,9S,13S)-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 2-[(3S,5E,9S,13S)-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 2-[(3S,5E,9S,13S)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide is O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO.

What is the InChIKey of 2-[(3S,5E,9S,13S)-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 WFWFNPMEAYYDAZ-APVMDLRESA-N. The full InChI is InChI=1S/C25H33FN2O5/c26-21-10-8-18(9-11-21)15-20-6-3-1-2-5-19(16-23(30)27-12-14-29)24(31)28-13-4-7-22(28)17-33-25(20)32/h1-2,8-11,19-20,22,29H,3-7,12-17H2,(H,27,30)/b2-1+/t19-,20-,22-/m0/s1.

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

2-[(3S,5E,9S,13S)-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 460.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5E,9S,13S)-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 146674550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).