sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide

C63H63F10IN2NaO12- — CID 158373851

About sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide

sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide (PubChem CID 158373851) has the molecular formula C63H63F10IN2NaO12- and a molecular weight of 1382.08 g/mol. Its IUPAC name is sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide.

Molecular Properties

• Compound Name: sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide
• PubChem CID: 158373851
• Molecular Formula: C63H63F10IN2NaO12-
• Molecular Weight: 1382.08 g/mol
• Exact Mass: 1381.33
• IUPAC Name: sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide
• SMILES: CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.CO.F.I.O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.[3H-].[Na+].[OH-]
• InChI: InChI=1S/C26H26F3NO4.C24H22F3NO4.C12H7F3O2.CH4O.FH.HI.Na.H2O.H/c1-2-32-25(31)17-33-22-8-5-18-11-13-30(14-12-20(18)15-22)16-23-9-10-24(34-23)19-3-6-21(7-4-19)26(27,28)29;25-24(26,27)19-4-1-17(2-5-19)22-8-7-21(32-22)14-28-11-9-16-3-6-20(31-15-23(29)30)13-18(16)10-12-28;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;1-2;;;;;/h3-10,15H,2,11-14,16-17H2,1H3;1-8,13H,9-12,14-15H2,(H,29,30);1-7H;2H,1H3;2*1H;;1H2;/q;;;;;;+1;;-1/p-1/i;;;;;;;;1+2
• InChIKey: OXKDJDSXOFJSBC-JLGFWVMKSA-M
• XLogP: 11.63
• TPSA: 195.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.08
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide?

The IUPAC name of sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide (CID 158373851) is sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide.

What is the SMILES notation for sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide?

The canonical SMILES for sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide is CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.CO.F.I.O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.[3H-].[Na+].[OH-].

What is the InChIKey of sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide?

The InChIKey is OXKDJDSXOFJSBC-JLGFWVMKSA-M. The full InChI is InChI=1S/C26H26F3NO4.C24H22F3NO4.C12H7F3O2.CH4O.FH.HI.Na.H2O.H/c1-2-32-25(31)17-33-22-8-5-18-11-13-30(14-12-20(18)15-22)16-23-9-10-24(34-23)19-3-6-21(7-4-19)26(27,28)29;25-24(26,27)19-4-1-17(2-5-19)22-8-7-21(32-22)14-28-11-9-16-3-6-20(31-15-23(29)30)13-18(16)10-12-28;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;1-2;;;;;/h3-10,15H,2,11-14,16-17H2,1H3;1-8,13H,9-12,14-15H2,(H,29,30);1-7H;2H,1H3;2*1H;;1H2;/q;;;;;;+1;;-1/p-1/i;;;;;;;;1+2.

What are the key properties of sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide?

sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide has a molecular weight of 1382.08 g/mol, XLogP of 11.63, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methanol;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;tritide;hydroxide;hydrofluoride;hydroiodide is sourced from PubChem (CID 158373851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).