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

C24H28FN3O3 — CID 54624641

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

(2R,3S)-2-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54624641) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is (2R,3S)-2-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3S)-2-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54624641
• Molecular Formula: C24H28FN3O3
• Molecular Weight: 425.50 g/mol
• Exact Mass: 425.21
• IUPAC Name: (2R,3S)-2-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-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)C
• InChI: InChI=1S/C24H28FN3O3/c1-16-13-28(17(2)15-29)24(30)21-11-19(6-5-18-7-9-20(25)10-8-18)12-26-23(21)31-22(16)14-27(3)4/h7-12,16-17,22,29H,13-15H2,1-4H3/t16-,17-,22-/m0/s1
• InChIKey: XFVCUIPREYYTQX-HOIFWPIMSA-N
• XLogP: 2.40
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.50
LogP ≤ 5	2.40
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 (2R,3S)-2-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2R,3S)-2-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54624641) is (2R,3S)-2-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

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

The canonical SMILES for (2R,3S)-2-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-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)C.

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

The InChIKey is XFVCUIPREYYTQX-HOIFWPIMSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-16-13-28(17(2)15-29)24(30)21-11-19(6-5-18-7-9-20(25)10-8-18)12-26-23(21)31-22(16)14-27(3)4/h7-12,16-17,22,29H,13-15H2,1-4H3/t16-,17-,22-/m0/s1.

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

(2R,3S)-2-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 425.50 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54624641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).