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

C27H34FN5O4 — CID 54627483

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

1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea (PubChem CID 54627483) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
• PubChem CID: 54627483
• Molecular Formula: C27H34FN5O4
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.26
• IUPAC Name: 1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C27H34FN5O4/c1-18-15-33(19(2)17-34)26(35)21-13-20(9-8-12-31(3)4)14-29-25(21)37-24(18)16-32(5)27(36)30-23-11-7-6-10-22(23)28/h6-7,10-11,13-14,18-19,24,34H,12,15-17H2,1-5H3,(H,30,36)/t18-,19+,24-/m1/s1
• InChIKey: LEBXJBUIFAJLPQ-YDIMBITNSA-N
• XLogP: 2.52
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea?

The IUPAC name of 1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea (CID 54627483) is 1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea.

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

The canonical SMILES for 1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F.

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

The InChIKey is LEBXJBUIFAJLPQ-YDIMBITNSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-18-15-33(19(2)17-34)26(35)21-13-20(9-8-12-31(3)4)14-29-25(21)37-24(18)16-32(5)27(36)30-23-11-7-6-10-22(23)28/h6-7,10-11,13-14,18-19,24,34H,12,15-17H2,1-5H3,(H,30,36)/t18-,19+,24-/m1/s1.

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

1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea has a molecular weight of 511.60 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea is sourced from PubChem (CID 54627483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).