N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide

C26H30FN3O4 — CID 175655245

About N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide

N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide (PubChem CID 175655245) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide
• PubChem CID: 175655245
• Molecular Formula: C26H30FN3O4
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.22
• IUPAC Name: N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide
• SMILES: O=C(CN1CCOC2(C/C=C/Cc3ccccc3OCCNC2=O)C1)NCc1cccc(F)c1
• InChI: InChI=1S/C26H30FN3O4/c27-22-9-5-6-20(16-22)17-29-24(31)18-30-13-15-34-26(19-30)11-4-3-8-21-7-1-2-10-23(21)33-14-12-28-25(26)32/h1-7,9-10,16H,8,11-15,17-19H2,(H,28,32)(H,29,31)/b4-3+
• InChIKey: SRUAODWIWPUVGH-ONEGZZNKSA-N
• XLogP: 2.21
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	2.21
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 N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide (CID 175655245) is N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide.

What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide is O=C(CN1CCOC2(C/C=C/Cc3ccccc3OCCNC2=O)C1)NCc1cccc(F)c1.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

The InChIKey is SRUAODWIWPUVGH-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H30FN3O4/c27-22-9-5-6-20(16-22)17-29-24(31)18-30-13-15-34-26(19-30)11-4-3-8-21-7-1-2-10-23(21)33-14-12-28-25(26)32/h1-7,9-10,16H,8,11-15,17-19H2,(H,28,32)(H,29,31)/b4-3+.

What are the key properties of N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide?

N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide has a molecular weight of 467.54 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-2-[(9E)-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,2'-morpholine]-4'-yl]acetamide is sourced from PubChem (CID 175655245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).