7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C30H37N3O4 — CID 160704715

About 7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one

7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 160704715) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 160704715
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: 7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CC(=O)N1CC2(CC(Cc3ccc4c(c3)C(=O)N(CC(O)CN3CCc5ccccc5C3)CCO4)C2)C1
• InChI: InChI=1S/C30H37N3O4/c1-21(34)33-19-30(20-33)14-23(15-30)12-22-6-7-28-27(13-22)29(36)32(10-11-37-28)18-26(35)17-31-9-8-24-4-2-3-5-25(24)16-31/h2-7,13,23,26,35H,8-12,14-20H2,1H3
• InChIKey: RRBNJPPJFWQMHP-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 160704715) is 7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[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-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CC(=O)N1CC2(CC(Cc3ccc4c(c3)C(=O)N(CC(O)CN3CCc5ccccc5C3)CCO4)C2)C1.

What is the InChIKey of 7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is RRBNJPPJFWQMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-21(34)33-19-30(20-33)14-23(15-30)12-22-6-7-28-27(13-22)29(36)32(10-11-37-28)18-26(35)17-31-9-8-24-4-2-3-5-25(24)16-31/h2-7,13,23,26,35H,8-12,14-20H2,1H3.

What are the key properties of 7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 503.64 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 160704715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).