(2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

C34H41FN2O2 — CID 110067243

About (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

(2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (PubChem CID 110067243) has the molecular formula C34H41FN2O2 and a molecular weight of 528.71 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• PubChem CID: 110067243
• Molecular Formula: C34H41FN2O2
• Molecular Weight: 528.71 g/mol
• Exact Mass: 528.32
• IUPAC Name: (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• SMILES: Cc1cccc(C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1
• InChI: InChI=1S/C34H41FN2O2/c1-26-10-9-11-27(2)32(26)33(38)37-20-18-34(19-21-37)17-8-7-13-28-12-4-6-16-31(28)39-23-22-36(25-34)24-29-14-3-5-15-30(29)35/h3-6,9-12,14-16H,7-8,13,17-25H2,1-2H3
• InChIKey: KDGITOGSYIIMCJ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.71
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The IUPAC name of (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (CID 110067243) is (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is Cc1cccc(C)c1C(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1.

What is the InChIKey of (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The InChIKey is KDGITOGSYIIMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O2/c1-26-10-9-11-27(2)32(26)33(38)37-20-18-34(19-21-37)17-8-7-13-28-12-4-6-16-31(28)39-23-22-36(25-34)24-29-14-3-5-15-30(29)35/h3-6,9-12,14-16H,7-8,13,17-25H2,1-2H3.

What are the key properties of (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

(2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone has a molecular weight of 528.71 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl)-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 110067243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).