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

C29H35FN4O2 — CID 110067249

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

[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 110067249) has the molecular formula C29H35FN4O2 and a molecular weight of 490.62 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]-(1H-pyrazol-5-yl)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]-(1H-pyrazol-5-yl)methanone
• PubChem CID: 110067249
• Molecular Formula: C29H35FN4O2
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.27
• 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]-(1H-pyrazol-5-yl)methanone
• SMILES: O=C(c1ccn[nH]1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1
• InChI: InChI=1S/C29H35FN4O2/c30-25-10-3-1-9-24(25)21-33-19-20-36-27-11-4-2-7-23(27)8-5-6-13-29(22-33)14-17-34(18-15-29)28(35)26-12-16-31-32-26/h1-4,7,9-12,16H,5-6,8,13-15,17-22H2,(H,31,32)
• InChIKey: LCBJDYUAQMPMBU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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]-(1H-pyrazol-5-yl)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]-(1H-pyrazol-5-yl)methanone (CID 110067249) is [5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)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]-(1H-pyrazol-5-yl)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]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)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]-(1H-pyrazol-5-yl)methanone?

The InChIKey is LCBJDYUAQMPMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O2/c30-25-10-3-1-9-24(25)21-33-19-20-36-27-11-4-2-7-23(27)8-5-6-13-29(22-33)14-17-34(18-15-29)28(35)26-12-16-31-32-26/h1-4,7,9-12,16H,5-6,8,13-15,17-22H2,(H,31,32).

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]-(1H-pyrazol-5-yl)methanone?

[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 490.62 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 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]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 110067249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).