3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one

C34H41FN2O3 — CID 18621016

About 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one

3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one (PubChem CID 18621016) has the molecular formula C34H41FN2O3 and a molecular weight of 544.71 g/mol. Its IUPAC name is 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one
• PubChem CID: 18621016
• Molecular Formula: C34H41FN2O3
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.31
• IUPAC Name: 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one
• SMILES: COc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN(Cc3ccc(F)cc3)CC4)CC2)cc1OC
• InChI: InChI=1S/C34H41FN2O3/c1-39-33-12-6-27(21-34(33)40-2)24-36-17-13-25(14-18-36)5-11-32(38)30-8-7-28-15-19-37(20-16-29(28)22-30)23-26-3-9-31(35)10-4-26/h3-4,6-10,12,21-22,25H,5,11,13-20,23-24H2,1-2H3
• InChIKey: SZVMOBRDWUCWMT-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one?

The IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one (CID 18621016) is 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one.

What is the SMILES notation for 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one?

The canonical SMILES for 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one is COc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN(Cc3ccc(F)cc3)CC4)CC2)cc1OC.

What is the InChIKey of 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one?

The InChIKey is SZVMOBRDWUCWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O3/c1-39-33-12-6-27(21-34(33)40-2)24-36-17-13-25(14-18-36)5-11-32(38)30-8-7-28-15-19-37(20-16-29(28)22-30)23-26-3-9-31(35)10-4-26/h3-4,6-10,12,21-22,25H,5,11,13-20,23-24H2,1-2H3.

What are the key properties of 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one?

3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one has a molecular weight of 544.71 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one is sourced from PubChem (CID 18621016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).