7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C58H74N6O8 — CID 162216670

About 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one

7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 162216670) has the molecular formula C58H74N6O8 and a molecular weight of 983.26 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 162216670
• Molecular Formula: C58H74N6O8
• Molecular Weight: 983.26 g/mol
• Exact Mass: 982.56
• IUPAC Name: 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CC(=O)N1CCC(Cc2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CCO3)CC1.CC(=O)N1CCC(Cc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CCO3)CC1
• InChI: InChI=1S/2C29H37N3O4/c2*1-21(33)31-12-8-22(9-13-31)16-23-6-7-28-27(17-23)29(35)32(14-15-36-28)20-26(34)19-30-11-10-24-4-2-3-5-25(24)18-30/h2*2-7,17,22,26,34H,8-16,18-20H2,1H3/t2*26-/m10/s1
• InChIKey: ZTOFGAQDTKMRQJ-UVZIVPAYSA-N
• XLogP: 5.48
• TPSA: 146.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.26
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 162216670) is 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CC(=O)N1CCC(Cc2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CCO3)CC1.CC(=O)N1CCC(Cc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CCO3)CC1.

What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is ZTOFGAQDTKMRQJ-UVZIVPAYSA-N. The full InChI is InChI=1S/2C29H37N3O4/c2*1-21(33)31-12-8-22(9-13-31)16-23-6-7-28-27(17-23)29(35)32(14-15-36-28)20-26(34)19-30-11-10-24-4-2-3-5-25(24)18-30/h2*2-7,17,22,26,34H,8-16,18-20H2,1H3/t2*26-/m10/s1.

What are the key properties of 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 983.26 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[(1-acetylpiperidin-4-yl)methyl]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 162216670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).