ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate

C36H43FN2O4 — CID 18620999

About ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate

ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate (PubChem CID 18620999) has the molecular formula C36H43FN2O4 and a molecular weight of 586.75 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate
• PubChem CID: 18620999
• Molecular Formula: C36H43FN2O4
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.32
• IUPAC Name: ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)CCC3)CC1
• InChI: InChI=1S/C36H43FN2O4/c1-2-42-36(41)26-43-35-8-4-3-6-31(35)24-38-20-17-27(18-21-38)11-16-34(40)30-13-12-29-7-5-19-39(25-32(29)22-30)23-28-9-14-33(37)15-10-28/h3-4,6,8-10,12-15,22,27H,2,5,7,11,16-21,23-26H2,1H3
• InChIKey: GGAQSMNKNDZXOI-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate (CID 18620999) is ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate is CCOC(=O)COc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2ccc(F)cc2)CCC3)CC1.

What is the InChIKey of ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate?

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

What are the key properties of ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate?

ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate has a molecular weight of 586.75 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 18620999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).