N-[[3-[4-[(7aS)-1-(2-morpholin-4-ylsulfonylethyl)-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

C25H36FN5O6S — CID 70202498

About N-[[3-[4-[(7aS)-1-(2-morpholin-4-ylsulfonylethyl)-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-morpholin-4-ylsulfonylethyl)-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 70202498) has the molecular formula C25H36FN5O6S and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[[3-[4-[(7aS)-1-(2-morpholin-4-ylsulfonylethyl)-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-morpholin-4-ylsulfonylethyl)-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: 70202498
• Molecular Formula: C25H36FN5O6S
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[[3-[4-[(7aS)-1-(2-morpholin-4-ylsulfonylethyl)-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: CC(=O)NCC1CN(c2ccc(N3CC4CCCN(CCS(=O)(=O)N5CCOCC5)[C@@H]4C3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H36FN5O6S/c1-18(32)27-14-21-16-31(25(33)37-21)20-4-5-23(22(26)13-20)29-15-19-3-2-6-28(24(19)17-29)9-12-38(34,35)30-7-10-36-11-8-30/h4-5,13,19,21,24H,2-3,6-12,14-17H2,1H3,(H,27,32)/t19?,21?,24-/m1/s1
• InChIKey: IPACAODMXUCJCG-NFDBJIOVSA-N
• XLogP: 0.85
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-morpholin-4-ylsulfonylethyl)-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-morpholin-4-ylsulfonylethyl)-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 70202498) is N-[[3-[4-[(7aS)-1-(2-morpholin-4-ylsulfonylethyl)-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-morpholin-4-ylsulfonylethyl)-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-morpholin-4-ylsulfonylethyl)-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 CC(=O)NCC1CN(c2ccc(N3CC4CCCN(CCS(=O)(=O)N5CCOCC5)[C@@H]4C3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[3-[4-[(7aS)-1-(2-morpholin-4-ylsulfonylethyl)-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 IPACAODMXUCJCG-NFDBJIOVSA-N. The full InChI is InChI=1S/C25H36FN5O6S/c1-18(32)27-14-21-16-31(25(33)37-21)20-4-5-23(22(26)13-20)29-15-19-3-2-6-28(24(19)17-29)9-12-38(34,35)30-7-10-36-11-8-30/h4-5,13,19,21,24H,2-3,6-12,14-17H2,1H3,(H,27,32)/t19?,21?,24-/m1/s1.

What are the key properties of N-[[3-[4-[(7aS)-1-(2-morpholin-4-ylsulfonylethyl)-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-morpholin-4-ylsulfonylethyl)-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 553.66 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(7aS)-1-(2-morpholin-4-ylsulfonylethyl)-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 70202498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).