(2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C31H34FN3O3 — CID 54631182

About (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54631182) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54631182
• Molecular Formula: C31H34FN3O3
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.26
• IUPAC Name: (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2ncc(C#CCc3ccccc3)cc2C1=O
• InChI: InChI=1S/C31H34FN3O3/c1-22-18-35(23(2)21-36)31(37)28-16-25(12-7-11-24-9-5-4-6-10-24)17-33-30(28)38-29(22)20-34(3)19-26-13-8-14-27(32)15-26/h4-6,8-10,13-17,22-23,29,36H,11,18-21H2,1-3H3/t22-,23+,29+/m0/s1
• InChIKey: BWFIMAOVJASCHW-QFWOEDSFSA-N
• XLogP: 4.17
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54631182) is (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

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

The canonical SMILES for (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2ncc(C#CCc3ccccc3)cc2C1=O.

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

The InChIKey is BWFIMAOVJASCHW-QFWOEDSFSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-22-18-35(23(2)21-36)31(37)28-16-25(12-7-11-24-9-5-4-6-10-24)17-33-30(28)38-29(22)20-34(3)19-26-13-8-14-27(32)15-26/h4-6,8-10,13-17,22-23,29,36H,11,18-21H2,1-3H3/t22-,23+,29+/m0/s1.

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

(2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 515.63 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54631182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).