3-fluoro-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-methylbenzenesulfonamide

C29H29F2N3O5S — CID 44506122

About 3-fluoro-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-methylbenzenesulfonamide

3-fluoro-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-methylbenzenesulfonamide (PubChem CID 44506122) has the molecular formula C29H29F2N3O5S and a molecular weight of 569.63 g/mol. Its IUPAC name is 3-fluoro-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-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-fluoro-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-methylbenzenesulfonamide
• PubChem CID: 44506122
• Molecular Formula: C29H29F2N3O5S
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.18
• IUPAC Name: 3-fluoro-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-methylbenzenesulfonamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2ncc(C#Cc3ccc(F)cc3)cc2C1=O
• InChI: InChI=1S/C29H29F2N3O5S/c1-19-16-34(20(2)18-35)29(36)26-13-22(8-7-21-9-11-23(30)12-10-21)15-32-28(26)39-27(19)17-33(3)40(37,38)25-6-4-5-24(31)14-25/h4-6,9-15,19-20,27,35H,16-18H2,1-3H3/t19-,20+,27-/m0/s1
• InChIKey: QNMPSRSIMNRNMI-VKIDHGPPSA-N
• XLogP: 3.30
• 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	569.63
LogP ≤ 5	3.30
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)-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-methylbenzenesulfonamide?

The IUPAC name of 3-fluoro-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-methylbenzenesulfonamide (CID 44506122) is 3-fluoro-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-methylbenzenesulfonamide.

What is the SMILES notation for 3-fluoro-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-methylbenzenesulfonamide?

The canonical SMILES for 3-fluoro-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-methylbenzenesulfonamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2ncc(C#Cc3ccc(F)cc3)cc2C1=O.

What is the InChIKey of 3-fluoro-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-methylbenzenesulfonamide?

The InChIKey is QNMPSRSIMNRNMI-VKIDHGPPSA-N. The full InChI is InChI=1S/C29H29F2N3O5S/c1-19-16-34(20(2)18-35)29(36)26-13-22(8-7-21-9-11-23(30)12-10-21)15-32-28(26)39-27(19)17-33(3)40(37,38)25-6-4-5-24(31)14-25/h4-6,9-15,19-20,27,35H,16-18H2,1-3H3/t19-,20+,27-/m0/s1.

What are the key properties of 3-fluoro-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-methylbenzenesulfonamide?

3-fluoro-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-methylbenzenesulfonamide has a molecular weight of 569.63 g/mol, XLogP of 3.30, 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)-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-methylbenzenesulfonamide is sourced from PubChem (CID 44506122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).