[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C30H36FN3O2S — CID 110068984

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-methyl-1,3-thiazol-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]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 110068984) has the molecular formula C30H36FN3O2S and a molecular weight of 521.70 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-methyl-1,3-thiazol-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]-(4-methyl-1,3-thiazol-5-yl)methanone
• PubChem CID: 110068984
• Molecular Formula: C30H36FN3O2S
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.25
• 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-methyl-1,3-thiazol-5-yl)methanone
• SMILES: Cc1ncsc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1
• InChI: InChI=1S/C30H36FN3O2S/c1-23-28(37-22-32-23)29(35)34-16-14-30(15-17-34)13-7-6-9-24-8-3-5-12-27(24)36-19-18-33(21-30)20-25-10-2-4-11-26(25)31/h2-5,8,10-12,22H,6-7,9,13-21H2,1H3
• InChIKey: IRGYTMOTUTWNCJ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	6.12
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]-(4-methyl-1,3-thiazol-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]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 110068984) 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-methyl-1,3-thiazol-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]-(4-methyl-1,3-thiazol-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]-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=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]-(4-methyl-1,3-thiazol-5-yl)methanone?

The InChIKey is IRGYTMOTUTWNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2S/c1-23-28(37-22-32-23)29(35)34-16-14-30(15-17-34)13-7-6-9-24-8-3-5-12-27(24)36-19-18-33(21-30)20-25-10-2-4-11-26(25)31/h2-5,8,10-12,22H,6-7,9,13-21H2,1H3.

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-methyl-1,3-thiazol-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]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 521.70 g/mol, XLogP of 6.12, 3 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]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 110068984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).