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

C34H34FN3O5 — CID 133068980

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

5-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133068980) has the molecular formula C34H34FN3O5 and a molecular weight of 583.66 g/mol. Its IUPAC name is 5-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-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-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133068980
• Molecular Formula: C34H34FN3O5
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.25
• IUPAC Name: 5-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: O=C(c1cc(-c2ccc(F)cc2)on1)N1CCOC2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2=O)C1
• InChI: InChI=1S/C34H34FN3O5/c35-28-15-13-27(14-16-28)31-22-29(36-43-31)32(39)38-19-21-42-34(24-38)17-7-6-11-26-10-4-5-12-30(26)41-20-18-37(33(34)40)23-25-8-2-1-3-9-25/h1-5,8-10,12-16,22H,6-7,11,17-21,23-24H2
• InChIKey: NQBRVIDXJNICOO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 85.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-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-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133068980) is 5-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-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-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-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-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is O=C(c1cc(-c2ccc(F)cc2)on1)N1CCOC2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2=O)C1.

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

The InChIKey is NQBRVIDXJNICOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O5/c35-28-15-13-27(14-16-28)31-22-29(36-43-31)32(39)38-19-21-42-34(24-38)17-7-6-11-26-10-4-5-12-30(26)41-20-18-37(33(34)40)23-25-8-2-1-3-9-25/h1-5,8-10,12-16,22H,6-7,11,17-21,23-24H2.

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

5-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-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 583.66 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-4'-[5-(4-fluorophenyl)-1,2-oxazole-3-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 133068980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).