5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C29H32FN3O5 — CID 133069216

About 5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133069216) has the molecular formula C29H32FN3O5 and a molecular weight of 521.59 g/mol. Its IUPAC name is 5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]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'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133069216
• Molecular Formula: C29H32FN3O5
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.23
• IUPAC Name: 5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: CCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc(-c4ccccc4F)no3)CCO2)C1=O
• InChI: InChI=1S/C29H32FN3O5/c1-2-32-15-17-36-25-13-6-3-9-21(25)10-7-8-14-29(28(32)35)20-33(16-18-37-29)27(34)26-19-24(31-38-26)22-11-4-5-12-23(22)30/h3-6,9,11-13,19H,2,7-8,10,14-18,20H2,1H3
• InChIKey: QNEDHXXFKLOGEI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 85.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]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'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133069216) is 5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]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'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]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'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc(-c4ccccc4F)no3)CCO2)C1=O.

What is the InChIKey of 5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The InChIKey is QNEDHXXFKLOGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O5/c1-2-32-15-17-36-25-13-6-3-9-21(25)10-7-8-14-29(28(32)35)20-33(16-18-37-29)27(34)26-19-24(31-38-26)22-11-4-5-12-23(22)30/h3-6,9,11-13,19H,2,7-8,10,14-18,20H2,1H3.

What are the key properties of 5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 521.59 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4'-[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133069216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).