methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate

C25H25F3N2O6 — CID 54654654

About methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate

methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (PubChem CID 54654654) has the molecular formula C25H25F3N2O6 and a molecular weight of 506.48 g/mol. Its IUPAC name is methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
• PubChem CID: 54654654
• Molecular Formula: C25H25F3N2O6
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.17
• IUPAC Name: methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
• SMILES: COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1
• InChI: InChI=1S/C25H25F3N2O6/c1-30-19-9-8-17(12-22(31)34-2)36-21(19)13-35-20-10-7-16(11-18(20)24(30)33)29-23(32)14-3-5-15(6-4-14)25(26,27)28/h3-7,10-11,17,19,21H,8-9,12-13H2,1-2H3,(H,29,32)/t17-,19-,21+/m0/s1
• InChIKey: IHFHUJYSWKNBRD-HFSMHLIXSA-N
• XLogP: 3.90
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (CID 54654654) is methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1.

What is the InChIKey of methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

The InChIKey is IHFHUJYSWKNBRD-HFSMHLIXSA-N. The full InChI is InChI=1S/C25H25F3N2O6/c1-30-19-9-8-17(12-22(31)34-2)36-21(19)13-35-20-10-7-16(11-18(20)24(30)33)29-23(32)14-3-5-15(6-4-14)25(26,27)28/h3-7,10-11,17,19,21H,8-9,12-13H2,1-2H3,(H,29,32)/t17-,19-,21+/m0/s1.

What are the key properties of methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate has a molecular weight of 506.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is sourced from PubChem (CID 54654654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).