N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide

C28H34FN3O5S — CID 54630979

About N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide

N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide (PubChem CID 54630979) has the molecular formula C28H34FN3O5S and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide
• PubChem CID: 54630979
• Molecular Formula: C28H34FN3O5S
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.22
• IUPAC Name: N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1
• InChI: InChI=1S/C28H34FN3O5S/c1-19-16-32(20(2)18-33)28(34)25-13-22(12-11-21-7-4-5-8-21)15-30-27(25)37-26(19)17-31(3)38(35,36)24-10-6-9-23(29)14-24/h6,9-10,13-15,19-21,26,33H,4-5,7-8,16-18H2,1-3H3/t19-,20+,26+/m1/s1
• InChIKey: FVCHMQYVSNASHY-GOHWNWGWSA-N
• XLogP: 3.30
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide?

The IUPAC name of N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide (CID 54630979) is N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide.

What is the SMILES notation for N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide?

The canonical SMILES for N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1.

What is the InChIKey of N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide?

The InChIKey is FVCHMQYVSNASHY-GOHWNWGWSA-N. The full InChI is InChI=1S/C28H34FN3O5S/c1-19-16-32(20(2)18-33)28(34)25-13-22(12-11-21-7-4-5-8-21)15-30-27(25)37-26(19)17-31(3)38(35,36)24-10-6-9-23(29)14-24/h6,9-10,13-15,19-21,26,33H,4-5,7-8,16-18H2,1-3H3/t19-,20+,26+/m1/s1.

What are the key properties of N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide?

N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide has a molecular weight of 543.66 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 54630979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).