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

C26H31FN2O4 — CID 133065920

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

5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133065920) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133065920
• Molecular Formula: C26H31FN2O4
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.23
• IUPAC Name: 5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: CCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3ccc(F)cc3)CCO2)C1=O
• InChI: InChI=1S/C26H31FN2O4/c1-2-28-15-17-32-23-9-4-3-7-20(23)8-5-6-14-26(25(28)31)19-29(16-18-33-26)24(30)21-10-12-22(27)13-11-21/h3-4,7,9-13H,2,5-6,8,14-19H2,1H3
• InChIKey: VYNONXLMIFQGGU-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133065920) is 5-ethyl-4'-(4-fluorobenzoyl)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 5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The canonical SMILES for 5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3ccc(F)cc3)CCO2)C1=O.

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

The InChIKey is VYNONXLMIFQGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-2-28-15-17-32-23-9-4-3-7-20(23)8-5-6-14-26(25(28)31)19-29(16-18-33-26)24(30)21-10-12-22(27)13-11-21/h3-4,7,9-13H,2,5-6,8,14-19H2,1H3.

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

5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 454.54 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4'-(4-fluorobenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133065920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).