[(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone

C33H36F2N2O6S — CID 11273608

About [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone

[(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone (PubChem CID 11273608) has the molecular formula C33H36F2N2O6S and a molecular weight of 626.72 g/mol. Its IUPAC name is [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
• PubChem CID: 11273608
• Molecular Formula: C33H36F2N2O6S
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.23
• IUPAC Name: [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3CS4=O)(c3ccc(F)c(F)c3)C2)cc(OC)c1O
• InChI: InChI=1S/C33H36F2N2O6S/c1-41-28-17-23(18-29(42-2)30(28)38)31(39)37-15-16-43-32(21-37,24-7-8-26(34)27(35)19-24)9-12-36-13-10-33(11-14-36)25-6-4-3-5-22(25)20-44(33)40/h3-8,17-19,38H,9-16,20-21H2,1-2H3/t32-,44?/m0/s1
• InChIKey: LLUSZNDCZPUTBI-UJBMNDQASA-N
• XLogP: 4.70
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?

The IUPAC name of [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone (CID 11273608) is [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone.

What is the SMILES notation for [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?

The canonical SMILES for [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone is COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3CS4=O)(c3ccc(F)c(F)c3)C2)cc(OC)c1O.

What is the InChIKey of [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?

The InChIKey is LLUSZNDCZPUTBI-UJBMNDQASA-N. The full InChI is InChI=1S/C33H36F2N2O6S/c1-41-28-17-23(18-29(42-2)30(28)38)31(39)37-15-16-43-32(21-37,24-7-8-26(34)27(35)19-24)9-12-36-13-10-33(11-14-36)25-6-4-3-5-22(25)20-44(33)40/h3-8,17-19,38H,9-16,20-21H2,1-2H3/t32-,44?/m0/s1.

What are the key properties of [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?

[(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone has a molecular weight of 626.72 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(3,4-difluorophenyl)-2-[2-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]morpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 11273608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).