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

C27H34FN3O3 — CID 54618862

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

(2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54618862) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is (2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54618862
• Molecular Formula: C27H34FN3O3
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.26
• IUPAC Name: (2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1F)O2
• InChI: InChI=1S/C27H34FN3O3/c1-5-6-7-10-21-13-23-26(29-14-21)34-25(19(2)15-31(27(23)33)20(3)18-32)17-30(4)16-22-11-8-9-12-24(22)28/h8-9,11-14,19-20,25,32H,5-6,15-18H2,1-4H3/t19-,20+,25+/m0/s1
• InChIKey: RXPBILAYEMNMFE-WZOHSFFVSA-N
• XLogP: 3.72
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	3.72
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-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54618862) is (2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

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

The canonical SMILES for (2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1F)O2.

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

The InChIKey is RXPBILAYEMNMFE-WZOHSFFVSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-5-6-7-10-21-13-23-26(29-14-21)34-25(19(2)15-31(27(23)33)20(3)18-32)17-30(4)16-22-11-8-9-12-24(22)28/h8-9,11-14,19-20,25,32H,5-6,15-18H2,1-4H3/t19-,20+,25+/m0/s1.

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

(2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-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 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54618862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).