N-[[(2S,3S)-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-methylbenzenesulfonamide

C29H30FN3O5S — CID 54620855

About N-[[(2S,3S)-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-methylbenzenesulfonamide

N-[[(2S,3S)-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-methylbenzenesulfonamide (PubChem CID 54620855) has the molecular formula C29H30FN3O5S and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[[(2S,3S)-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-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2S,3S)-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-methylbenzenesulfonamide
• PubChem CID: 54620855
• Molecular Formula: C29H30FN3O5S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-[[(2S,3S)-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-methylbenzenesulfonamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ncc(C#Cc3ccccc3F)cc2C1=O
• InChI: InChI=1S/C29H30FN3O5S/c1-20-17-33(21(2)19-34)29(35)25-15-22(13-14-23-9-7-8-12-26(23)30)16-31-28(25)38-27(20)18-32(3)39(36,37)24-10-5-4-6-11-24/h4-12,15-16,20-21,27,34H,17-19H2,1-3H3/t20-,21+,27+/m0/s1
• InChIKey: PNWJLYFAZGCIPX-FYQCMVGJSA-N
• XLogP: 3.16
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.16
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-[[(2S,3S)-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-methylbenzenesulfonamide?

The IUPAC name of N-[[(2S,3S)-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-methylbenzenesulfonamide (CID 54620855) is N-[[(2S,3S)-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-methylbenzenesulfonamide.

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

The canonical SMILES for N-[[(2S,3S)-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-methylbenzenesulfonamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ncc(C#Cc3ccccc3F)cc2C1=O.

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

The InChIKey is PNWJLYFAZGCIPX-FYQCMVGJSA-N. The full InChI is InChI=1S/C29H30FN3O5S/c1-20-17-33(21(2)19-34)29(35)25-15-22(13-14-23-9-7-8-12-26(23)30)16-31-28(25)38-27(20)18-32(3)39(36,37)24-10-5-4-6-11-24/h4-12,15-16,20-21,27,34H,17-19H2,1-3H3/t20-,21+,27+/m0/s1.

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

N-[[(2S,3S)-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-methylbenzenesulfonamide has a molecular weight of 551.64 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3S)-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-methylbenzenesulfonamide is sourced from PubChem (CID 54620855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).