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

C33H39FN2O2 — CID 110067279

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

[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone (PubChem CID 110067279) has the molecular formula C33H39FN2O2 and a molecular weight of 514.69 g/mol. Its IUPAC name is [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone.

Molecular Properties

• Compound Name: [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone
• PubChem CID: 110067279
• Molecular Formula: C33H39FN2O2
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.30
• IUPAC Name: [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone
• SMILES: Cc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1
• InChI: InChI=1S/C33H39FN2O2/c1-26-10-2-5-14-29(26)32(37)36-20-18-33(19-21-36)17-9-8-12-27-11-4-7-16-31(27)38-23-22-35(25-33)24-28-13-3-6-15-30(28)34/h2-7,10-11,13-16H,8-9,12,17-25H2,1H3
• InChIKey: IPDUTEDEHFRZDH-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone (CID 110067279) is [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone.

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

The canonical SMILES for [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1.

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

The InChIKey is IPDUTEDEHFRZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O2/c1-26-10-2-5-14-29(26)32(37)36-20-18-33(19-21-36)17-9-8-12-27-11-4-7-16-31(27)38-23-22-35(25-33)24-28-13-3-6-15-30(28)34/h2-7,10-11,13-16H,8-9,12,17-25H2,1H3.

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

[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone has a molecular weight of 514.69 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 110067279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).