4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C25H28F2N2O5 — CID 133071787

About 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133071787) has the molecular formula C25H28F2N2O5 and a molecular weight of 474.50 g/mol. Its IUPAC name is 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133071787
• Molecular Formula: C25H28F2N2O5
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.20
• IUPAC Name: 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: O=C(COc1ccc(F)cc1F)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1
• InChI: InChI=1S/C25H28F2N2O5/c26-19-8-9-22(20(27)15-19)33-16-23(30)29-12-14-34-25(17-29)10-4-3-6-18-5-1-2-7-21(18)32-13-11-28-24(25)31/h1-2,5,7-9,15H,3-4,6,10-14,16-17H2,(H,28,31)
• InChIKey: IHDCKRCEGWZPON-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The IUPAC name of 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133071787) is 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

What is the SMILES notation for 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The canonical SMILES for 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is O=C(COc1ccc(F)cc1F)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1.

What is the InChIKey of 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The InChIKey is IHDCKRCEGWZPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O5/c26-19-8-9-22(20(27)15-19)33-16-23(30)29-12-14-34-25(17-29)10-4-3-6-18-5-1-2-7-21(18)32-13-11-28-24(25)31/h1-2,5,7-9,15H,3-4,6,10-14,16-17H2,(H,28,31).

What are the key properties of 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 474.50 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[2-(2,4-difluorophenoxy)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133071787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).