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

C27H34FN3O3 — CID 54630591

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

(2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54630591) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54630591
• Molecular Formula: C27H34FN3O3
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.26
• IUPAC Name: (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccc(F)c1)O2
• InChI: InChI=1S/C27H34FN3O3/c1-18(2)9-10-21-12-24-26(29-13-21)34-25(19(3)14-31(27(24)33)20(4)17-32)16-30(5)15-22-7-6-8-23(28)11-22/h6-8,11-13,18-20,25,32H,14-17H2,1-5H3/t19-,20-,25+/m0/s1
• InChIKey: RCBFPFDKOMXSAW-ZYLNGJIFSA-N
• XLogP: 3.58
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	3.58
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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54630591) is (2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccc(F)c1)O2.

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

The InChIKey is RCBFPFDKOMXSAW-ZYLNGJIFSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-18(2)9-10-21-12-24-26(29-13-21)34-25(19(3)14-31(27(24)33)20(4)17-32)16-30(5)15-22-7-6-8-23(28)11-22/h6-8,11-13,18-20,25,32H,14-17H2,1-5H3/t19-,20-,25+/m0/s1.

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

(2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 467.59 g/mol, XLogP of 3.58, 6 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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54630591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).