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

C31H32FN3O4 — CID 54627963

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

N-[[(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide (PubChem CID 54627963) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is N-[[(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide
• PubChem CID: 54627963
• Molecular Formula: C31H32FN3O4
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.24
• IUPAC Name: N-[[(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccc1
• InChI: InChI=1S/C31H32FN3O4/c1-21-18-35(22(2)20-36)31(38)26-15-24(13-14-25-11-7-8-12-27(25)32)17-33-30(26)39-28(21)19-34(3)29(37)16-23-9-5-4-6-10-23/h4-12,15,17,21-22,28,36H,16,18-20H2,1-3H3/t21-,22-,28-/m1/s1
• InChIKey: UPGGGODOCHHQRB-DQCZWYHMSA-N
• XLogP: 3.54
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide (CID 54627963) is N-[[(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide.

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

The canonical SMILES for N-[[(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)Cc1ccccc1.

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

The InChIKey is UPGGGODOCHHQRB-DQCZWYHMSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-21-18-35(22(2)20-36)31(38)26-15-24(13-14-25-11-7-8-12-27(25)32)17-33-30(26)39-28(21)19-34(3)29(37)16-23-9-5-4-6-10-23/h4-12,15,17,21-22,28,36H,16,18-20H2,1-3H3/t21-,22-,28-/m1/s1.

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

N-[[(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide has a molecular weight of 529.61 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 54627963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).