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

C30H29F2N3O4 — CID 54629372

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

2-fluoro-N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide (PubChem CID 54629372) has the molecular formula C30H29F2N3O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-fluoro-N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
• PubChem CID: 54629372
• Molecular Formula: C30H29F2N3O4
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-fluoro-N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F
• InChI: InChI=1S/C30H29F2N3O4/c1-19-16-35(20(2)18-36)30(38)25-14-22(9-8-21-10-12-23(31)13-11-21)15-33-28(25)39-27(19)17-34(3)29(37)24-6-4-5-7-26(24)32/h4-7,10-15,19-20,27,36H,16-18H2,1-3H3/t19-,20+,27-/m1/s1
• InChIKey: NGKLZYNGQPLMGC-IOKPGSKQSA-N
• XLogP: 3.75
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.75
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 2-fluoro-N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide?

The IUPAC name of 2-fluoro-N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide (CID 54629372) is 2-fluoro-N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide.

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

The canonical SMILES for 2-fluoro-N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccc(F)cc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F.

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

The InChIKey is NGKLZYNGQPLMGC-IOKPGSKQSA-N. The full InChI is InChI=1S/C30H29F2N3O4/c1-19-16-35(20(2)18-36)30(38)25-14-22(9-8-21-10-12-23(31)13-11-21)15-33-28(25)39-27(19)17-34(3)29(37)24-6-4-5-7-26(24)32/h4-7,10-15,19-20,27,36H,16-18H2,1-3H3/t19-,20+,27-/m1/s1.

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

2-fluoro-N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 533.58 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 54629372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).