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]-3-methoxy-N-methylbenzenesulfonamide

C30H32FN3O6S — CID 44505518

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]-3-methoxy-N-methylbenzenesulfonamide

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]-3-methoxy-N-methylbenzenesulfonamide (PubChem CID 44505518) has the molecular formula C30H32FN3O6S and a molecular weight of 581.67 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]-3-methoxy-N-methylbenzenesulfonamide.

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]-3-methoxy-N-methylbenzenesulfonamide
• PubChem CID: 44505518
• Molecular Formula: C30H32FN3O6S
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.20
• 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]-3-methoxy-N-methylbenzenesulfonamide
• SMILES: COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#Cc4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1
• InChI: InChI=1S/C30H32FN3O6S/c1-20-17-34(21(2)19-35)30(36)27-14-23(9-8-22-10-12-24(31)13-11-22)16-32-29(27)40-28(20)18-33(3)41(37,38)26-7-5-6-25(15-26)39-4/h5-7,10-16,20-21,28,35H,17-19H2,1-4H3/t20-,21+,28-/m0/s1
• InChIKey: QMPMBBLTGGSQMW-GTNJKRJXSA-N
• XLogP: 3.17
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-3-methoxy-N-methylbenzenesulfonamide?

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]-3-methoxy-N-methylbenzenesulfonamide (CID 44505518) 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]-3-methoxy-N-methylbenzenesulfonamide.

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]-3-methoxy-N-methylbenzenesulfonamide?

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]-3-methoxy-N-methylbenzenesulfonamide is COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C#Cc4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1.

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]-3-methoxy-N-methylbenzenesulfonamide?

The InChIKey is QMPMBBLTGGSQMW-GTNJKRJXSA-N. The full InChI is InChI=1S/C30H32FN3O6S/c1-20-17-34(21(2)19-35)30(36)27-14-23(9-8-22-10-12-24(31)13-11-22)16-32-29(27)40-28(20)18-33(3)41(37,38)26-7-5-6-25(15-26)39-4/h5-7,10-16,20-21,28,35H,17-19H2,1-4H3/t20-,21+,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]-3-methoxy-N-methylbenzenesulfonamide?

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]-3-methoxy-N-methylbenzenesulfonamide has a molecular weight of 581.67 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 44505518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).