(12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

C29H28F4N4O8 — CID 141495282

About (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

(12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 141495282) has the molecular formula C29H28F4N4O8 and a molecular weight of 636.56 g/mol. Its IUPAC name is (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• PubChem CID: 141495282
• Molecular Formula: C29H28F4N4O8
• Molecular Weight: 636.56 g/mol
• Exact Mass: 636.18
• IUPAC Name: (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• SMILES: C[C@H]1CCc2c(N3CCC(O)(COc4nc(F)c(N5C[C@H](CO)OC5=O)c(F)c4F)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C29H28F4N4O8/c1-13-2-3-15-21-16(24(39)17(27(40)41)10-36(13)21)8-18(30)22(15)35-6-4-29(43,5-7-35)12-44-26-20(32)19(31)23(25(33)34-26)37-9-14(11-38)45-28(37)42/h8,10,13-14,38,43H,2-7,9,11-12H2,1H3,(H,40,41)/t13-,14+/m0/s1
• InChIKey: OIULCZJFJVQGET-UONOGXRCSA-N
• XLogP: 2.89
• TPSA: 154.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The IUPAC name of (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (CID 141495282) is (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

What is the SMILES notation for (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The canonical SMILES for (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is C[C@H]1CCc2c(N3CCC(O)(COc4nc(F)c(N5C[C@H](CO)OC5=O)c(F)c4F)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The InChIKey is OIULCZJFJVQGET-UONOGXRCSA-N. The full InChI is InChI=1S/C29H28F4N4O8/c1-13-2-3-15-21-16(24(39)17(27(40)41)10-36(13)21)8-18(30)22(15)35-6-4-29(43,5-7-35)12-44-26-20(32)19(31)23(25(33)34-26)37-9-14(11-38)45-28(37)42/h8,10,13-14,38,43H,2-7,9,11-12H2,1H3,(H,40,41)/t13-,14+/m0/s1.

What are the key properties of (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

(12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 636.56 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-fluoro-8-[4-hydroxy-4-[[3,4,6-trifluoro-5-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 141495282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).