3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide

C30H35FN4O6S — CID 54629883

About 3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide

3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54629883) has the molecular formula C30H35FN4O6S and a molecular weight of 598.70 g/mol. Its IUPAC name is 3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide
• PubChem CID: 54629883
• Molecular Formula: C30H35FN4O6S
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.23
• IUPAC Name: 3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C30H35FN4O6S/c1-19-16-35(20(2)18-36)30(38)26-14-23(21-7-6-8-22(13-21)29(37)33(3)4)15-32-28(26)41-27(19)17-34(5)42(39,40)25-11-9-24(31)10-12-25/h6-15,19-20,27,36H,16-18H2,1-5H3/t19-,20+,27-/m1/s1
• InChIKey: PCSGEWQZRDBLKC-IOKPGSKQSA-N
• XLogP: 3.13
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide (CID 54629883) is 3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide.

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

The canonical SMILES for 3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is PCSGEWQZRDBLKC-IOKPGSKQSA-N. The full InChI is InChI=1S/C30H35FN4O6S/c1-19-16-35(20(2)18-36)30(38)26-14-23(21-7-6-8-22(13-21)29(37)33(3)4)15-32-28(26)41-27(19)17-34(5)42(39,40)25-11-9-24(31)10-12-25/h6-15,19-20,27,36H,16-18H2,1-5H3/t19-,20+,27-/m1/s1.

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

3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 598.70 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54629883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).