5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]

C32H38F2N2O — CID 110072165

About 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]

5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine] (PubChem CID 110072165) has the molecular formula C32H38F2N2O and a molecular weight of 504.67 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine].

Molecular Properties

• Compound Name: 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]
• PubChem CID: 110072165
• Molecular Formula: C32H38F2N2O
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.30
• IUPAC Name: 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]
• SMILES: Fc1cccc(CN2CCC3(CCCCc4ccccc4OCCN(Cc4ccccc4F)C3)CC2)c1
• InChI: InChI=1S/C32H38F2N2O/c33-29-12-7-8-26(22-29)23-35-18-16-32(17-19-35)15-6-5-10-27-9-2-4-14-31(27)37-21-20-36(25-32)24-28-11-1-3-13-30(28)34/h1-4,7-9,11-14,22H,5-6,10,15-21,23-25H2
• InChIKey: NRDWZVWSDOCJJX-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]?

The IUPAC name of 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine] (CID 110072165) is 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine].

What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]?

The canonical SMILES for 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine] is Fc1cccc(CN2CCC3(CCCCc4ccccc4OCCN(Cc4ccccc4F)C3)CC2)c1.

What is the InChIKey of 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]?

The InChIKey is NRDWZVWSDOCJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N2O/c33-29-12-7-8-26(22-29)23-35-18-16-32(17-19-35)15-6-5-10-27-9-2-4-14-31(27)37-21-20-36(25-32)24-28-11-1-3-13-30(28)34/h1-4,7-9,11-14,22H,5-6,10,15-21,23-25H2.

What are the key properties of 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]?

5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine] has a molecular weight of 504.67 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluorophenyl)methyl]-1'-[(3-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine] is sourced from PubChem (CID 110072165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).