N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide

C30H32FN3O5S — CID 44505516

About N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide

N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide (PubChem CID 44505516) has the molecular formula C30H32FN3O5S and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide
• PubChem CID: 44505516
• Molecular Formula: C30H32FN3O5S
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.20
• IUPAC Name: N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#Cc4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C30H32FN3O5S/c1-20-5-13-26(14-6-20)40(37,38)33(4)18-28-21(2)17-34(22(3)19-35)30(36)27-15-24(16-32-29(27)39-28)8-7-23-9-11-25(31)12-10-23/h5-6,9-16,21-22,28,35H,17-19H2,1-4H3/t21-,22+,28-/m0/s1
• InChIKey: RWMRNLKCOWKDOT-TYPXCFOJSA-N
• XLogP: 3.47
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.47
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-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide?

The IUPAC name of N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide (CID 44505516) is N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide.

What is the SMILES notation for N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide?

The canonical SMILES for N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#Cc4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide?

The InChIKey is RWMRNLKCOWKDOT-TYPXCFOJSA-N. The full InChI is InChI=1S/C30H32FN3O5S/c1-20-5-13-26(14-6-20)40(37,38)33(4)18-28-21(2)17-34(22(3)19-35)30(36)27-15-24(16-32-29(27)39-28)8-7-23-9-11-25(31)12-10-23/h5-6,9-16,21-22,28,35H,17-19H2,1-4H3/t21-,22+,28-/m0/s1.

What are the key properties of N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide?

N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide has a molecular weight of 565.67 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S)-8-[2-(4-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,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 44505516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).