8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide

C18H19ClF2N4O3S — CID 166714443

About 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide

8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide (PubChem CID 166714443) has the molecular formula C18H19ClF2N4O3S and a molecular weight of 444.89 g/mol. Its IUPAC name is 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide
• PubChem CID: 166714443
• Molecular Formula: C18H19ClF2N4O3S
• Molecular Weight: 444.89 g/mol
• Exact Mass: 444.08
• IUPAC Name: 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide
• SMILES: CN1CCC2(COc3c(c(Cl)n(C)c3C(=O)Nc3ccc(F)c(F)c3)S(=O)N2)C1
• InChI: InChI=1S/C18H19ClF2N4O3S/c1-24-6-5-18(8-24)9-28-14-13(25(2)16(19)15(14)29(27)23-18)17(26)22-10-3-4-11(20)12(21)7-10/h3-4,7,23H,5-6,8-9H2,1-2H3,(H,22,26)
• InChIKey: RRKKDEPKJLELJD-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.89
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide?

The IUPAC name of 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide (CID 166714443) is 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide.

What is the SMILES notation for 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide?

The canonical SMILES for 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide is CN1CCC2(COc3c(c(Cl)n(C)c3C(=O)Nc3ccc(F)c(F)c3)S(=O)N2)C1.

What is the InChIKey of 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide?

The InChIKey is RRKKDEPKJLELJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O3S/c1-24-6-5-18(8-24)9-28-14-13(25(2)16(19)15(14)29(27)23-18)17(26)22-10-3-4-11(20)12(21)7-10/h3-4,7,23H,5-6,8-9H2,1-2H3,(H,22,26).

What are the key properties of 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide?

8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide has a molecular weight of 444.89 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-(3,4-difluorophenyl)-1',7-dimethyl-1-oxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide is sourced from PubChem (CID 166714443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).