ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride

C36H45Cl2FN2O4 — CID 18620743

About ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride

ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride (PubChem CID 18620743) has the molecular formula C36H45Cl2FN2O4 and a molecular weight of 659.67 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride
• PubChem CID: 18620743
• Molecular Formula: C36H45Cl2FN2O4
• Molecular Weight: 659.67 g/mol
• Exact Mass: 658.27
• IUPAC Name: ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride
• SMILES: CCOC(=O)COc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN(Cc3ccc(F)cc3)CC4)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C36H43FN2O4.2ClH/c1-2-42-36(41)26-43-34-12-5-29(6-13-34)25-38-19-15-27(16-20-38)7-14-35(40)32-9-8-30-17-21-39(22-18-31(30)23-32)24-28-3-10-33(37)11-4-28;;/h3-6,8-13,23,27H,2,7,14-22,24-26H2,1H3;2*1H
• InChIKey: LNUIUXZLHXFZRP-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.67
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride?

The IUPAC name of ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride (CID 18620743) is ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride.

What is the SMILES notation for ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride?

The canonical SMILES for ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride is CCOC(=O)COc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN(Cc3ccc(F)cc3)CC4)CC2)cc1.Cl.Cl.

What is the InChIKey of ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride?

The InChIKey is LNUIUXZLHXFZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN2O4.2ClH/c1-2-42-36(41)26-43-34-12-5-29(6-13-34)25-38-19-15-27(16-20-38)7-14-35(40)32-9-8-30-17-21-39(22-18-31(30)23-32)24-28-3-10-33(37)11-4-28;;/h3-6,8-13,23,27H,2,7,14-22,24-26H2,1H3;2*1H.

What are the key properties of ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride?

ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride has a molecular weight of 659.67 g/mol, XLogP of 7.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride is sourced from PubChem (CID 18620743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).