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

C27H32N4O4 — CID 54628555

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

1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea (PubChem CID 54628555) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea
• PubChem CID: 54628555
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: 1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C27H32N4O4/c1-18-15-31(19(2)17-32)26(33)23-13-21(12-11-20-9-10-20)14-28-25(23)35-24(18)16-30(3)27(34)29-22-7-5-4-6-8-22/h4-8,13-14,18-20,24,32H,9-10,15-17H2,1-3H3,(H,29,34)/t18-,19+,24+/m1/s1
• InChIKey: TVSLZIAKGVTLJJ-IMWIBFENSA-N
• XLogP: 3.23
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
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 1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea?

The IUPAC name of 1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea (CID 54628555) is 1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea.

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

The canonical SMILES for 1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1.

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

The InChIKey is TVSLZIAKGVTLJJ-IMWIBFENSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-18-15-31(19(2)17-32)26(33)23-13-21(12-11-20-9-10-20)14-28-25(23)35-24(18)16-30(3)27(34)29-22-7-5-4-6-8-22/h4-8,13-14,18-20,24,32H,9-10,15-17H2,1-3H3,(H,29,34)/t18-,19+,24+/m1/s1.

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

1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea has a molecular weight of 476.58 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 54628555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).