1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

C29H34ClN3O4 — CID 45173961

About 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (PubChem CID 45173961) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
• PubChem CID: 45173961
• Molecular Formula: C29H34ClN3O4
• Molecular Weight: 524.06 g/mol
• Exact Mass: 523.22
• IUPAC Name: 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
• SMILES: Cc1noc(C)c1CC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCC2CCCN(C)C2)C1
• InChI: InChI=1S/C29H34ClN3O4/c1-19-26(20(2)37-31-19)15-28(34)33-10-11-35-29-24(17-33)12-23(22-7-4-8-25(30)13-22)14-27(29)36-18-21-6-5-9-32(3)16-21/h4,7-8,12-14,21H,5-6,9-11,15-18H2,1-3H3
• InChIKey: SQUONVWZAAAZBV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 68.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.06
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?

The IUPAC name of 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (CID 45173961) is 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.

What is the SMILES notation for 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?

The canonical SMILES for 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is Cc1noc(C)c1CC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCC2CCCN(C)C2)C1.

What is the InChIKey of 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?

The InChIKey is SQUONVWZAAAZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4/c1-19-26(20(2)37-31-19)15-28(34)33-10-11-35-29-24(17-33)12-23(22-7-4-8-25(30)13-22)14-27(29)36-18-21-6-5-9-32(3)16-21/h4,7-8,12-14,21H,5-6,9-11,15-18H2,1-3H3.

What are the key properties of 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?

1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone has a molecular weight of 524.06 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 45173961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).