N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide

C24H26FN3O5 — CID 54655747

About N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide

N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide (PubChem CID 54655747) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide
• PubChem CID: 54655747
• Molecular Formula: C24H26FN3O5
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.19
• IUPAC Name: N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide
• SMILES: CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1
• InChI: InChI=1S/C24H26FN3O5/c1-26-22(29)12-15-8-9-19-21(33-15)13-32-20-10-7-14(11-17(20)24(31)28(19)2)27-23(30)16-5-3-4-6-18(16)25/h3-7,10-11,15,19,21H,8-9,12-13H2,1-2H3,(H,26,29)(H,27,30)/t15-,19+,21+/m0/s1
• InChIKey: SXWGTBKABPHBON-NYSBEXSLSA-N
• XLogP: 2.59
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide?

The IUPAC name of N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide (CID 54655747) is N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide?

The canonical SMILES for N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide is CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1.

What is the InChIKey of N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide?

The InChIKey is SXWGTBKABPHBON-NYSBEXSLSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-26-22(29)12-15-8-9-19-21(33-15)13-32-20-10-7-14(11-17(20)24(31)28(19)2)27-23(30)16-5-3-4-6-18(16)25/h3-7,10-11,15,19,21H,8-9,12-13H2,1-2H3,(H,26,29)(H,27,30)/t15-,19+,21+/m0/s1.

What are the key properties of N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide?

N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide has a molecular weight of 455.49 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide is sourced from PubChem (CID 54655747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).