2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide

C29H30FN3O7S — CID 54655671

About 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide

2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 54655671) has the molecular formula C29H30FN3O7S and a molecular weight of 583.64 g/mol. Its IUPAC name is 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 54655671
• Molecular Formula: C29H30FN3O7S
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.18
• IUPAC Name: 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NS(=O)(=O)c5cccc(F)c5)cc4C(=O)N3C)O2)c1
• InChI: InChI=1S/C29H30FN3O7S/c1-33-25-11-10-22(16-28(34)31-19-6-4-7-21(14-19)38-2)40-27(25)17-39-26-12-9-20(15-24(26)29(33)35)32-41(36,37)23-8-3-5-18(30)13-23/h3-9,12-15,22,25,27,32H,10-11,16-17H2,1-2H3,(H,31,34)/t22-,25+,27-/m0/s1
• InChIKey: UXDRWTSUVKFDRA-RWUBSVTLSA-N
• XLogP: 4.04
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide (CID 54655671) is 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NS(=O)(=O)c5cccc(F)c5)cc4C(=O)N3C)O2)c1.

What is the InChIKey of 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide?

The InChIKey is UXDRWTSUVKFDRA-RWUBSVTLSA-N. The full InChI is InChI=1S/C29H30FN3O7S/c1-33-25-11-10-22(16-28(34)31-19-6-4-7-21(14-19)38-2)40-27(25)17-39-26-12-9-20(15-24(26)29(33)35)32-41(36,37)23-8-3-5-18(30)13-23/h3-9,12-15,22,25,27,32H,10-11,16-17H2,1-2H3,(H,31,34)/t22-,25+,27-/m0/s1.

What are the key properties of 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide?

2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 583.64 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 54655671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).