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

C25H27F2N3O5 — CID 54656433

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

N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide (PubChem CID 54656433) has the molecular formula C25H27F2N3O5 and a molecular weight of 487.50 g/mol. Its IUPAC name is N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
• PubChem CID: 54656433
• Molecular Formula: C25H27F2N3O5
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.19
• IUPAC Name: N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
• SMILES: CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1
• InChI: InChI=1S/C25H27F2N3O5/c1-29(2)23(31)12-16-6-8-20-22(35-16)13-34-21-9-5-15(11-17(21)25(33)30(20)3)28-24(32)14-4-7-18(26)19(27)10-14/h4-5,7,9-11,16,20,22H,6,8,12-13H2,1-3H3,(H,28,32)/t16-,20-,22-/m0/s1
• InChIKey: VIMBYAUSLOBJBL-BUKVSMQUSA-N
• XLogP: 3.08
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide (CID 54656433) is N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide.

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

The canonical SMILES for N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide is CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1.

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

The InChIKey is VIMBYAUSLOBJBL-BUKVSMQUSA-N. The full InChI is InChI=1S/C25H27F2N3O5/c1-29(2)23(31)12-16-6-8-20-22(35-16)13-34-21-9-5-15(11-17(21)25(33)30(20)3)28-24(32)14-4-7-18(26)19(27)10-14/h4-5,7,9-11,16,20,22H,6,8,12-13H2,1-3H3,(H,28,32)/t16-,20-,22-/m0/s1.

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

N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide has a molecular weight of 487.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 54656433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).