1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C23H22F3N3O3 — CID 163069361

About 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 163069361) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

• Compound Name: 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
• PubChem CID: 163069361
• Molecular Formula: C23H22F3N3O3
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.16
• IUPAC Name: 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
• SMILES: O=C1C2CC(O)CN2C2(CN(Cc3ccc(F)c(F)c3)C2)C(=O)N1Cc1ccccc1F
• InChI: InChI=1S/C23H22F3N3O3/c24-17-4-2-1-3-15(17)10-28-21(31)20-8-16(30)11-29(20)23(22(28)32)12-27(13-23)9-14-5-6-18(25)19(26)7-14/h1-7,16,20,30H,8-13H2
• InChIKey: VOJUXUMWVARMBV-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?

The IUPAC name of 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 163069361) is 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

What is the SMILES notation for 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?

The canonical SMILES for 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is O=C1C2CC(O)CN2C2(CN(Cc3ccc(F)c(F)c3)C2)C(=O)N1Cc1ccccc1F.

What is the InChIKey of 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?

The InChIKey is VOJUXUMWVARMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c24-17-4-2-1-3-15(17)10-28-21(31)20-8-16(30)11-29(20)23(22(28)32)12-27(13-23)9-14-5-6-18(25)19(26)7-14/h1-7,16,20,30H,8-13H2.

What are the key properties of 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?

1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 445.44 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 163069361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).