N-[[(2S,3S)-8-[2-(3-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-methylacetamide

C25H28FN3O4 — CID 54624719

About N-[[(2S,3S)-8-[2-(3-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-methylacetamide

N-[[(2S,3S)-8-[2-(3-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-methylacetamide (PubChem CID 54624719) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[[(2S,3S)-8-[2-(3-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-methylacetamide.

Molecular Properties

• Compound Name: N-[[(2S,3S)-8-[2-(3-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-methylacetamide
• PubChem CID: 54624719
• Molecular Formula: C25H28FN3O4
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.21
• IUPAC Name: N-[[(2S,3S)-8-[2-(3-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-methylacetamide
• SMILES: CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3cccc(F)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C25H28FN3O4/c1-16-13-29(17(2)15-30)25(32)22-11-20(9-8-19-6-5-7-21(26)10-19)12-27-24(22)33-23(16)14-28(4)18(3)31/h5-7,10-12,16-17,23,30H,13-15H2,1-4H3/t16-,17+,23+/m0/s1
• InChIKey: JCFRXLKOEXMIMA-YGKZAACZSA-N
• XLogP: 2.32
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	2.32
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,3S)-8-[2-(3-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-methylacetamide?

The IUPAC name of N-[[(2S,3S)-8-[2-(3-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-methylacetamide (CID 54624719) is N-[[(2S,3S)-8-[2-(3-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-methylacetamide.

What is the SMILES notation for N-[[(2S,3S)-8-[2-(3-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-methylacetamide?

The canonical SMILES for N-[[(2S,3S)-8-[2-(3-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-methylacetamide is CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3cccc(F)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.

What is the InChIKey of N-[[(2S,3S)-8-[2-(3-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-methylacetamide?

The InChIKey is JCFRXLKOEXMIMA-YGKZAACZSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-16-13-29(17(2)15-30)25(32)22-11-20(9-8-19-6-5-7-21(26)10-19)12-27-24(22)33-23(16)14-28(4)18(3)31/h5-7,10-12,16-17,23,30H,13-15H2,1-4H3/t16-,17+,23+/m0/s1.

What are the key properties of N-[[(2S,3S)-8-[2-(3-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-methylacetamide?

N-[[(2S,3S)-8-[2-(3-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-methylacetamide has a molecular weight of 453.51 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3S)-8-[2-(3-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-methylacetamide is sourced from PubChem (CID 54624719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).