N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide

C29H36FN3O6S — CID 46903419

About N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide

N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide (PubChem CID 46903419) has the molecular formula C29H36FN3O6S and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
• PubChem CID: 46903419
• Molecular Formula: C29H36FN3O6S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
• SMILES: C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1
• InChI: InChI=1S/C29H36FN3O6S/c1-21-17-33(22(2)20-34)40(36,37)28-10-9-24(8-7-23-5-4-6-25(30)15-23)16-26(28)39-27(21)18-31(3)29(35)19-32-11-13-38-14-12-32/h4-6,9-10,15-16,21-22,27,34H,11-14,17-20H2,1-3H3/t21-,22-,27-/m1/s1
• InChIKey: KTODVLGNKLCUKS-VHFRWLAGSA-N
• XLogP: 1.78
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?

The IUPAC name of N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide (CID 46903419) is N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide is C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1.

What is the InChIKey of N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?

The InChIKey is KTODVLGNKLCUKS-VHFRWLAGSA-N. The full InChI is InChI=1S/C29H36FN3O6S/c1-21-17-33(22(2)20-34)40(36,37)28-10-9-24(8-7-23-5-4-6-25(30)15-23)16-26(28)39-27(21)18-31(3)29(35)19-32-11-13-38-14-12-32/h4-6,9-10,15-16,21-22,27,34H,11-14,17-20H2,1-3H3/t21-,22-,27-/m1/s1.

What are the key properties of N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?

N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide has a molecular weight of 573.69 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide is sourced from PubChem (CID 46903419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).