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

C32H38FN3O3 — CID 110068995

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

[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(6-methoxy-2-pyridinyl)methanone (PubChem CID 110068995) has the molecular formula C32H38FN3O3 and a molecular weight of 531.67 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]-(6-methoxy-2-pyridinyl)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]-(6-methoxy-2-pyridinyl)methanone
• PubChem CID: 110068995
• Molecular Formula: C32H38FN3O3
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.29
• 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]-(6-methoxy-2-pyridinyl)methanone
• SMILES: COc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccccc4F)C3)CC2)n1
• InChI: InChI=1S/C32H38FN3O3/c1-38-30-15-8-13-28(34-30)31(37)36-19-17-32(18-20-36)16-7-6-10-25-9-3-5-14-29(25)39-22-21-35(24-32)23-26-11-2-4-12-27(26)33/h2-5,8-9,11-15H,6-7,10,16-24H2,1H3
• InChIKey: IZPFDLUEGIDPNI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-(6-methoxy-2-pyridinyl)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]-(6-methoxy-2-pyridinyl)methanone (CID 110068995) is [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(6-methoxy-2-pyridinyl)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]-(6-methoxy-2-pyridinyl)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]-(6-methoxy-2-pyridinyl)methanone is COc1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccccc4F)C3)CC2)n1.

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]-(6-methoxy-2-pyridinyl)methanone?

The InChIKey is IZPFDLUEGIDPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O3/c1-38-30-15-8-13-28(34-30)31(37)36-19-17-32(18-20-36)16-7-6-10-25-9-3-5-14-29(25)39-22-21-35(24-32)23-26-11-2-4-12-27(26)33/h2-5,8-9,11-15H,6-7,10,16-24H2,1H3.

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]-(6-methoxy-2-pyridinyl)methanone?

[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(6-methoxy-2-pyridinyl)methanone has a molecular weight of 531.67 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(6-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 110068995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).