N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide

C33H44FN3O5 — CID 133070348

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

N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 133070348) has the molecular formula C33H44FN3O5 and a molecular weight of 581.73 g/mol. Its IUPAC name is N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 133070348
• Molecular Formula: C33H44FN3O5
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.33
• IUPAC Name: N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide
• SMILES: CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)C(C)(C)NC(=O)Cc3ccc(F)cc3)CCO2)C1=O
• InChI: InChI=1S/C33H44FN3O5/c1-4-5-18-36-19-21-41-28-12-7-6-10-26(28)11-8-9-17-33(31(36)40)24-37(20-22-42-33)30(39)32(2,3)35-29(38)23-25-13-15-27(34)16-14-25/h6-7,10,12-16H,4-5,8-9,11,17-24H2,1-3H3,(H,35,38)
• InChIKey: FNLNWMIVJLLJQW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide (CID 133070348) is N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide is CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)C(C)(C)NC(=O)Cc3ccc(F)cc3)CCO2)C1=O.

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

The InChIKey is FNLNWMIVJLLJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN3O5/c1-4-5-18-36-19-21-41-28-12-7-6-10-26(28)11-8-9-17-33(31(36)40)24-37(20-22-42-33)30(39)32(2,3)35-29(38)23-25-13-15-27(34)16-14-25/h6-7,10,12-16H,4-5,8-9,11,17-24H2,1-3H3,(H,35,38).

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

N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 581.73 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-butyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-2-methyl-1-oxopropan-2-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 133070348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).