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

C21H29N3O3 — CID 54621387

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

(2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54621387) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-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: (2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54621387
• Molecular Formula: C21H29N3O3
• Molecular Weight: 371.48 g/mol
• Exact Mass: 371.22
• IUPAC Name: (2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-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#CC3CC3)cnc2O[C@@H]1CN(C)C
• InChI: InChI=1S/C21H29N3O3/c1-14-11-24(15(2)13-25)21(26)18-9-17(8-7-16-5-6-16)10-22-20(18)27-19(14)12-23(3)4/h9-10,14-16,19,25H,5-6,11-13H2,1-4H3/t14-,15-,19+/m0/s1
• InChIKey: HFIRZKUFFXEASU-YZVOILCLSA-N
• XLogP: 1.62
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.48
LogP ≤ 5	1.62
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)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-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 (2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54621387) is (2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-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 (2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-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 (2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-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#CC3CC3)cnc2O[C@@H]1CN(C)C.

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

The InChIKey is HFIRZKUFFXEASU-YZVOILCLSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14-11-24(15(2)13-25)21(26)18-9-17(8-7-16-5-6-16)10-22-20(18)27-19(14)12-23(3)4/h9-10,14-16,19,25H,5-6,11-13H2,1-4H3/t14-,15-,19+/m0/s1.

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

(2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-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 371.48 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-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 54621387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).