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

C33H39FN2O3 — CID 110067275

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

[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone (PubChem CID 110067275) has the molecular formula C33H39FN2O3 and a molecular weight of 530.68 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]-(4-methoxyphenyl)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]-(4-methoxyphenyl)methanone
• PubChem CID: 110067275
• Molecular Formula: C33H39FN2O3
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.29
• 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]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccccc4F)C3)CC2)cc1
• InChI: InChI=1S/C33H39FN2O3/c1-38-29-15-13-27(14-16-29)32(37)36-20-18-33(19-21-36)17-7-6-9-26-8-3-5-12-31(26)39-23-22-35(25-33)24-28-10-2-4-11-30(28)34/h2-5,8,10-16H,6-7,9,17-25H2,1H3
• InChIKey: DWPZGNRBTKPKKB-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-(4-methoxyphenyl)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]-(4-methoxyphenyl)methanone (CID 110067275) is [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(4-methoxyphenyl)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]-(4-methoxyphenyl)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]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccccc4F)C3)CC2)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]-(4-methoxyphenyl)methanone?

The InChIKey is DWPZGNRBTKPKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O3/c1-38-29-15-13-27(14-16-29)32(37)36-20-18-33(19-21-36)17-7-6-9-26-8-3-5-12-31(26)39-23-22-35(25-33)24-28-10-2-4-11-30(28)34/h2-5,8,10-16H,6-7,9,17-25H2,1H3.

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]-(4-methoxyphenyl)methanone?

[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone has a molecular weight of 530.68 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 110067275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).