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

C33H39FN2O — CID 70207320

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

1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one (PubChem CID 70207320) has the molecular formula C33H39FN2O and a molecular weight of 498.69 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
• PubChem CID: 70207320
• Molecular Formula: C33H39FN2O
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.30
• IUPAC Name: 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
• SMILES: Cc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CCN(Cc2ccc(F)cc2)CC3)CC1
• InChI: InChI=1S/C33H39FN2O/c1-25-4-2-3-5-31(25)24-36-18-14-26(15-19-36)8-13-33(37)30-10-9-28-16-20-35(21-17-29(28)22-30)23-27-6-11-32(34)12-7-27/h2-7,9-12,22,26H,8,13-21,23-24H2,1H3
• InChIKey: QSWFMVVGILUGBH-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one (CID 70207320) is 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one.

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

The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one is Cc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CCN(Cc2ccc(F)cc2)CC3)CC1.

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

The InChIKey is QSWFMVVGILUGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O/c1-25-4-2-3-5-31(25)24-36-18-14-26(15-19-36)8-13-33(37)30-10-9-28-16-20-35(21-17-29(28)22-30)23-27-6-11-32(34)12-7-27/h2-7,9-12,22,26H,8,13-21,23-24H2,1H3.

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

1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one has a molecular weight of 498.69 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 70207320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).