1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one

C33H39ClN2O — CID 22980064

About 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one

1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one (PubChem CID 22980064) has the molecular formula C33H39ClN2O and a molecular weight of 515.14 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
• PubChem CID: 22980064
• Molecular Formula: C33H39ClN2O
• Molecular Weight: 515.14 g/mol
• Exact Mass: 514.28
• IUPAC Name: 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
• SMILES: Cc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2cccc(Cl)c2)CCC3)CC1
• InChI: InChI=1S/C33H39ClN2O/c1-25-6-2-3-8-30(25)23-35-18-15-26(16-19-35)11-14-33(37)29-13-12-28-9-5-17-36(24-31(28)21-29)22-27-7-4-10-32(34)20-27/h2-4,6-8,10,12-13,20-21,26H,5,9,11,14-19,22-24H2,1H3
• InChIKey: HRFLSGMMKCFIBH-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.14
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one?

The IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one (CID 22980064) is 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one?

The canonical SMILES for 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one is Cc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CN(Cc2cccc(Cl)c2)CCC3)CC1.

What is the InChIKey of 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one?

The InChIKey is HRFLSGMMKCFIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN2O/c1-25-6-2-3-8-30(25)23-35-18-15-26(16-19-35)11-14-33(37)29-13-12-28-9-5-17-36(24-31(28)21-29)22-27-7-4-10-32(34)20-27/h2-4,6-8,10,12-13,20-21,26H,5,9,11,14-19,22-24H2,1H3.

What are the key properties of 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one?

1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one has a molecular weight of 515.14 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 22980064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).