ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C138H154BBrF12N7O15S4- — CID 162266677

About ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 162266677) has the molecular formula C138H154BBrF12N7O15S4- and a molecular weight of 2597.74 g/mol. Its IUPAC name is ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

• Compound Name: ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
• PubChem CID: 162266677
• Molecular Formula: C138H154BBrF12N7O15S4-
• Molecular Weight: 2597.74 g/mol
• Exact Mass: 2594.95
• IUPAC Name: ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
• SMILES: CCOC(=O)CBr.CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)CC(=O)NCC2.COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)CCNCC2.COc1ccc2c(c1)CCNCC2.Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.[BH3-]C1CCCO1
• InChI: InChI=1S/2C26H26F3NO3S.C23H22F3NOS.C22H20F3NOS.C11H13NO2.2C11H15NO.C4H10BO.C4H7BrO2/c2*1-2-32-25(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;1-28-20-7-4-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(29-21)17-2-5-19(6-3-17)23(24,25)26;23-22(24,25)18-4-1-16(2-5-18)21-8-7-20(28-21)14-26-11-9-15-3-6-19(27)13-17(15)10-12-26;1-14-10-3-2-8-4-5-12-11(13)7-9(8)6-10;2*1-13-11-3-2-9-4-6-12-7-5-10(9)8-11;5-4-2-1-3-6-4;1-2-7-4(6)3-5/h2*3-10,15H,2,11-14,16-17H2,1H3;2-9,14H,10-13,15H2,1H3;1-8,13,27H,9-12,14H2;2-3,6H,4-5,7H2,1H3,(H,12,13);2*2-3,8,12H,4-7H2,1H3;4H,1-3H2,5H3;2-3H2,1H3/q;;;;;;;-1
• InChIKey: ZZZQEOIMOZGWDP-UHFFFAOYSA-N
• XLogP: 27.85
• TPSA: 229.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2597.74
LogP ≤ 5	27.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?

The IUPAC name of ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 162266677) is ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

What is the SMILES notation for ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?

The canonical SMILES for ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CCOC(=O)CBr.CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)CC(=O)NCC2.COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)CCNCC2.COc1ccc2c(c1)CCNCC2.Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.[BH3-]C1CCCO1.

What is the InChIKey of ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?

The InChIKey is ZZZQEOIMOZGWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H26F3NO3S.C23H22F3NOS.C22H20F3NOS.C11H13NO2.2C11H15NO.C4H10BO.C4H7BrO2/c2*1-2-32-25(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;1-28-20-7-4-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(29-21)17-2-5-19(6-3-17)23(24,25)26;23-22(24,25)18-4-1-16(2-5-18)21-8-7-20(28-21)14-26-11-9-15-3-6-19(27)13-17(15)10-12-26;1-14-10-3-2-8-4-5-12-11(13)7-9(8)6-10;2*1-13-11-3-2-9-4-6-12-7-5-10(9)8-11;5-4-2-1-3-6-4;1-2-7-4(6)3-5/h2*3-10,15H,2,11-14,16-17H2,1H3;2-9,14H,10-13,15H2,1H3;1-8,13,27H,9-12,14H2;2-3,6H,4-5,7H2,1H3,(H,12,13);2*2-3,8,12H,4-7H2,1H3;4H,1-3H2,5H3;2-3H2,1H3/q;;;;;;;-1;.

What are the key properties of ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?

ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 2597.74 g/mol, XLogP of 27.85, 26 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-bromoacetate;bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);bis(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine);7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one;7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;oxolan-2-ylboranuide;3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 162266677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).