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

C39H42N2O3 — CID 18620848

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

1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one (PubChem CID 18620848) has the molecular formula C39H42N2O3 and a molecular weight of 586.78 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one
• PubChem CID: 18620848
• Molecular Formula: C39H42N2O3
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.32
• IUPAC Name: 1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one
• SMILES: COc1ccc(CN2CCc3ccc(C(=O)CCC4CCN(C(=O)c5ccc(-c6ccccc6)cc5)CC4)cc3CC2)cc1
• InChI: InChI=1S/C39H42N2O3/c1-44-37-16-7-30(8-17-37)28-40-23-21-33-12-15-36(27-35(33)22-24-40)38(42)18-9-29-19-25-41(26-20-29)39(43)34-13-10-32(11-14-34)31-5-3-2-4-6-31/h2-8,10-17,27,29H,9,18-26,28H2,1H3
• InChIKey: XBSPSAPBZSAIDJ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one (CID 18620848) is 1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one.

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

The canonical SMILES for 1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one is COc1ccc(CN2CCc3ccc(C(=O)CCC4CCN(C(=O)c5ccc(-c6ccccc6)cc5)CC4)cc3CC2)cc1.

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

The InChIKey is XBSPSAPBZSAIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O3/c1-44-37-16-7-30(8-17-37)28-40-23-21-33-12-15-36(27-35(33)22-24-40)38(42)18-9-29-19-25-41(26-20-29)39(43)34-13-10-32(11-14-34)31-5-3-2-4-6-31/h2-8,10-17,27,29H,9,18-26,28H2,1H3.

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

1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one has a molecular weight of 586.78 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 18620848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).