N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H29FN4O5 — CID 70202340

About N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 70202340) has the molecular formula C22H29FN4O5 and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 70202340
• Molecular Formula: C22H29FN4O5
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.21
• IUPAC Name: N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: COCC(=O)N1CCCC2CN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)C[C@H]21
• InChI: InChI=1S/C22H29FN4O5/c1-14(28)24-9-17-11-27(22(30)32-17)16-5-6-19(18(23)8-16)25-10-15-4-3-7-26(20(15)12-25)21(29)13-31-2/h5-6,8,15,17,20H,3-4,7,9-13H2,1-2H3,(H,24,28)/t15?,17?,20-/m1/s1
• InChIKey: ZGXOPSSKXZYHKC-MKJPBZQASA-N
• XLogP: 1.36
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 70202340) is N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is COCC(=O)N1CCCC2CN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)C[C@H]21.

What is the InChIKey of N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is ZGXOPSSKXZYHKC-MKJPBZQASA-N. The full InChI is InChI=1S/C22H29FN4O5/c1-14(28)24-9-17-11-27(22(30)32-17)16-5-6-19(18(23)8-16)25-10-15-4-3-7-26(20(15)12-25)21(29)13-31-2/h5-6,8,15,17,20H,3-4,7,9-13H2,1-2H3,(H,24,28)/t15?,17?,20-/m1/s1.

What are the key properties of N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 448.50 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 70202340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).