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

C30H40FN3O3 — CID 133068438

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

N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide (PubChem CID 133068438) has the molecular formula C30H40FN3O3 and a molecular weight of 509.67 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
• PubChem CID: 133068438
• Molecular Formula: C30H40FN3O3
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.31
• IUPAC Name: N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
• SMILES: CC(C)(CNC(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C30H40FN3O3/c1-29(2,24-10-12-25(31)13-11-24)22-33-27(35)21-34-18-15-30(16-19-34)14-6-5-8-23-7-3-4-9-26(23)37-20-17-32-28(30)36/h3-4,7,9-13H,5-6,8,14-22H2,1-2H3,(H,32,36)(H,33,35)
• InChIKey: RDCRELZFTNUXPV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide (CID 133068438) is N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide.

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

The canonical SMILES for N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide is CC(C)(CNC(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)c1ccc(F)cc1.

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

The InChIKey is RDCRELZFTNUXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O3/c1-29(2,24-10-12-25(31)13-11-24)22-33-27(35)21-34-18-15-30(16-19-34)14-6-5-8-23-7-3-4-9-26(23)37-20-17-32-28(30)36/h3-4,7,9-13H,5-6,8,14-22H2,1-2H3,(H,32,36)(H,33,35).

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

N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide has a molecular weight of 509.67 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide is sourced from PubChem (CID 133068438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).