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

C22H25ClFN5O5S — CID 167012213

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

N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,4'-piperidine]-6-carboxamide (PubChem CID 167012213) has the molecular formula C22H25ClFN5O5S and a molecular weight of 525.99 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,4'-piperidine]-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,4'-piperidine]-6-carboxamide
• PubChem CID: 167012213
• Molecular Formula: C22H25ClFN5O5S
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.12
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,4'-piperidine]-6-carboxamide
• SMILES: CCNC(=O)C(=O)N1CCC2(CC1)COc1c(cn(C)c1C(=O)Nc1ccc(F)c(Cl)c1)S(=O)N2
• InChI: InChI=1S/C22H25ClFN5O5S/c1-3-25-20(31)21(32)29-8-6-22(7-9-29)12-34-18-16(35(33)27-22)11-28(2)17(18)19(30)26-13-4-5-15(24)14(23)10-13/h4-5,10-11,27H,3,6-9,12H2,1-2H3,(H,25,31)(H,26,30)
• InChIKey: DOQBENMCLHZFSJ-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,4'-piperidine]-6-carboxamide (CID 167012213) is N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,4'-piperidine]-6-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,4'-piperidine]-6-carboxamide is CCNC(=O)C(=O)N1CCC2(CC1)COc1c(cn(C)c1C(=O)Nc1ccc(F)c(Cl)c1)S(=O)N2.

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

The InChIKey is DOQBENMCLHZFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O5S/c1-3-25-20(31)21(32)29-8-6-22(7-9-29)12-34-18-16(35(33)27-22)11-28(2)17(18)19(30)26-13-4-5-15(24)14(23)10-13/h4-5,10-11,27H,3,6-9,12H2,1-2H3,(H,25,31)(H,26,30).

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

N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,4'-piperidine]-6-carboxamide has a molecular weight of 525.99 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1'-[2-(ethylamino)-2-oxoacetyl]-7-methyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,4'-piperidine]-6-carboxamide is sourced from PubChem (CID 167012213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).