(3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide

C21H23ClFN5O6S — CID 166713006

About (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide

(3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide (PubChem CID 166713006) has the molecular formula C21H23ClFN5O6S and a molecular weight of 527.96 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide
• PubChem CID: 166713006
• Molecular Formula: C21H23ClFN5O6S
• Molecular Weight: 527.96 g/mol
• Exact Mass: 527.10
• IUPAC Name: (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide
• SMILES: CCNC(=O)C(=O)N1CC[C@]2(COc3c(cn(C)c3C(=O)Nc3ccc(F)c(Cl)c3)S(=O)(=O)N2)C1
• InChI: InChI=1S/C21H23ClFN5O6S/c1-3-24-19(30)20(31)28-7-6-21(10-28)11-34-17-15(35(32,33)26-21)9-27(2)16(17)18(29)25-12-4-5-14(23)13(22)8-12/h4-5,8-9,26H,3,6-7,10-11H2,1-2H3,(H,24,30)(H,25,29)/t21-/m1/s1
• InChIKey: NDHFFAUCLVCKQW-OAQYLSRUSA-N
• XLogP: 0.85
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.96
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide?

The IUPAC name of (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide (CID 166713006) is (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide.

What is the SMILES notation for (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide?

The canonical SMILES for (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide is CCNC(=O)C(=O)N1CC[C@]2(COc3c(cn(C)c3C(=O)Nc3ccc(F)c(Cl)c3)S(=O)(=O)N2)C1.

What is the InChIKey of (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide?

The InChIKey is NDHFFAUCLVCKQW-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23ClFN5O6S/c1-3-24-19(30)20(31)28-7-6-21(10-28)11-34-17-15(35(32,33)26-21)9-27(2)16(17)18(29)25-12-4-5-14(23)13(22)8-12/h4-5,8-9,26H,3,6-7,10-11H2,1-2H3,(H,24,30)(H,25,29)/t21-/m1/s1.

What are the key properties of (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide?

(3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide has a molecular weight of 527.96 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide is sourced from PubChem (CID 166713006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).