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

C27H30FN3O4 — CID 54626018

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

N-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide (PubChem CID 54626018) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide
• PubChem CID: 54626018
• Molecular Formula: C27H30FN3O4
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.22
• IUPAC Name: N-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H30FN3O4/c1-17-14-31(18(2)16-32)27(34)23-12-20(7-6-19-4-5-19)13-29-25(23)35-24(17)15-30(3)26(33)21-8-10-22(28)11-9-21/h8-13,17-19,24,32H,4-5,14-16H2,1-3H3/t17-,18-,24-/m1/s1
• InChIKey: SUGIYQSRDCKSJO-QZTZHPFYSA-N
• XLogP: 2.97
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	2.97
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 N-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide?

The IUPAC name of N-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide (CID 54626018) is N-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide.

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

The canonical SMILES for N-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1.

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

The InChIKey is SUGIYQSRDCKSJO-QZTZHPFYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-17-14-31(18(2)16-32)27(34)23-12-20(7-6-19-4-5-19)13-29-25(23)35-24(17)15-30(3)26(33)21-8-10-22(28)11-9-21/h8-13,17-19,24,32H,4-5,14-16H2,1-3H3/t17-,18-,24-/m1/s1.

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

N-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide has a molecular weight of 479.55 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 54626018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).