4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one

C22H27N3O3 — CID 139483825

About 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 139483825) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 139483825
• Molecular Formula: C22H27N3O3
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.21
• IUPAC Name: 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CNc1ccc2c(c1)C(=O)N(CC(O)CN1CCc3ccccc3C1)CCO2
• InChI: InChI=1S/C22H27N3O3/c1-23-18-6-7-21-20(12-18)22(27)25(10-11-28-21)15-19(26)14-24-9-8-16-4-2-3-5-17(16)13-24/h2-7,12,19,23,26H,8-11,13-15H2,1H3
• InChIKey: QJMAPYHOYQNYIG-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 139483825) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one.

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

The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one is CNc1ccc2c(c1)C(=O)N(CC(O)CN1CCc3ccccc3C1)CCO2.

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

The InChIKey is QJMAPYHOYQNYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-23-18-6-7-21-20(12-18)22(27)25(10-11-28-21)15-19(26)14-24-9-8-16-4-2-3-5-17(16)13-24/h2-7,12,19,23,26H,8-11,13-15H2,1H3.

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

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 381.48 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 139483825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).