(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C29H36FN3O4 — CID 54621525

About (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54621525) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54621525
• Molecular Formula: C29H36FN3O4
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccc(F)cc3)cnc2O[C@@H]1CN(C)CC1CCOCC1
• InChI: InChI=1S/C29H36FN3O4/c1-20-16-33(21(2)19-34)29(35)26-14-24(5-4-22-6-8-25(30)9-7-22)15-31-28(26)37-27(20)18-32(3)17-23-10-12-36-13-11-23/h6-9,14-15,20-21,23,27,34H,10-13,16-19H2,1-3H3/t20-,21-,27-/m1/s1
• InChIKey: SPAIOWKMTHIGMI-LGVUCKNBSA-N
• XLogP: 3.20
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	3.20
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 (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54621525) is (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

What is the SMILES notation for (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The canonical SMILES for (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccc(F)cc3)cnc2O[C@@H]1CN(C)CC1CCOCC1.

What is the InChIKey of (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The InChIKey is SPAIOWKMTHIGMI-LGVUCKNBSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-20-16-33(21(2)19-34)29(35)26-14-24(5-4-22-6-8-25(30)9-7-22)15-31-28(26)37-27(20)18-32(3)17-23-10-12-36-13-11-23/h6-9,14-15,20-21,23,27,34H,10-13,16-19H2,1-3H3/t20-,21-,27-/m1/s1.

What are the key properties of (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 509.62 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54621525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).