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

C26H30FN3O5 — CID 54625738

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

3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide (PubChem CID 54625738) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
• PubChem CID: 54625738
• Molecular Formula: C26H30FN3O5
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.22
• IUPAC Name: 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
• SMILES: COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2
• InChI: InChI=1S/C26H30FN3O5/c1-17-14-30(18(2)16-31)26(33)22-11-19(7-6-10-34-4)13-28-24(22)35-23(17)15-29(3)25(32)20-8-5-9-21(27)12-20/h5,8-9,11-13,17-18,23,31H,10,14-16H2,1-4H3/t17-,18+,23-/m0/s1
• InChIKey: SPRVYMDTGGGAGU-IXFSTUDKSA-N
• XLogP: 2.21
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	2.21
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 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide?

The IUPAC name of 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide (CID 54625738) is 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-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 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide?

The canonical SMILES for 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide is COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2.

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

The InChIKey is SPRVYMDTGGGAGU-IXFSTUDKSA-N. The full InChI is InChI=1S/C26H30FN3O5/c1-17-14-30(18(2)16-31)26(33)22-11-19(7-6-10-34-4)13-28-24(22)35-23(17)15-29(3)25(32)20-8-5-9-21(27)12-20/h5,8-9,11-13,17-18,23,31H,10,14-16H2,1-4H3/t17-,18+,23-/m0/s1.

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

3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-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 483.54 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-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 54625738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).