sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide

C65H58F9N2NaO11 — CID 160511862

About sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide

sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide (PubChem CID 160511862) has the molecular formula C65H58F9N2NaO11 and a molecular weight of 1237.15 g/mol. Its IUPAC name is sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide
• PubChem CID: 160511862
• Molecular Formula: C65H58F9N2NaO11
• Molecular Weight: 1237.15 g/mol
• Exact Mass: 1236.38
• IUPAC Name: sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide
• SMILES: COC(=O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)o2)CC3)CC1.O=C(O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)o2)CC3)CC1.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.[Na+].[OH-]
• InChI: InChI=1S/C27H26F3NO4.C26H24F3NO4.C12H7F3O2.Na.H2O/c1-33-25(32)26(12-13-26)35-22-7-4-18-10-14-31(15-11-20(18)16-22)17-23-8-9-24(34-23)19-2-5-21(6-3-19)27(28,29)30;27-26(28,29)20-4-1-18(2-5-20)23-8-7-22(33-23)16-30-13-9-17-3-6-21(15-19(17)10-14-30)34-25(11-12-25)24(31)32;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;;/h2-9,16H,10-15,17H2,1H3;1-8,15H,9-14,16H2,(H,31,32);1-7H;;1H2/q;;;+1;/p-1
• InChIKey: QTDNVUPNAYPALX-UHFFFAOYSA-M
• XLogP: 11.82
• TPSA: 175.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.15
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide?

The IUPAC name of sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide (CID 160511862) is sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide?

The canonical SMILES for sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide is COC(=O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)o2)CC3)CC1.O=C(O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)o2)CC3)CC1.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.[Na+].[OH-].

What is the InChIKey of sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide?

The InChIKey is QTDNVUPNAYPALX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26F3NO4.C26H24F3NO4.C12H7F3O2.Na.H2O/c1-33-25(32)26(12-13-26)35-22-7-4-18-10-14-31(15-11-20(18)16-22)17-23-8-9-24(34-23)19-2-5-21(6-3-19)27(28,29)30;27-26(28,29)20-4-1-18(2-5-20)23-8-7-22(33-23)16-30-13-9-17-3-6-21(15-19(17)10-14-30)34-25(11-12-25)24(31)32;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;;/h2-9,16H,10-15,17H2,1H3;1-8,15H,9-14,16H2,(H,31,32);1-7H;;1H2/q;;;+1;/p-1.

What are the key properties of sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide?

sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide has a molecular weight of 1237.15 g/mol, XLogP of 11.82, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide is sourced from PubChem (CID 160511862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).