8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

C24H28N4O3 — CID 18328105

About 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18328105) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
• PubChem CID: 18328105
• Molecular Formula: C24H28N4O3
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.22
• IUPAC Name: 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
• SMILES: COc1ccc2c(c1)OC=C(C)N(CCCCN1CCC=C(c3ncccn3)C1)C2=O
• InChI: InChI=1S/C24H28N4O3/c1-18-17-31-22-15-20(30-2)8-9-21(22)24(29)28(18)14-4-3-12-27-13-5-7-19(16-27)23-25-10-6-11-26-23/h6-11,15,17H,3-5,12-14,16H2,1-2H3
• InChIKey: JESLLUHPCQAJRR-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?

The IUPAC name of 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18328105) is 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one.

What is the SMILES notation for 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?

The canonical SMILES for 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is COc1ccc2c(c1)OC=C(C)N(CCCCN1CCC=C(c3ncccn3)C1)C2=O.

What is the InChIKey of 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?

The InChIKey is JESLLUHPCQAJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-18-17-31-22-15-20(30-2)8-9-21(22)24(29)28(18)14-4-3-12-27-13-5-7-19(16-27)23-25-10-6-11-26-23/h6-11,15,17H,3-5,12-14,16H2,1-2H3.

What are the key properties of 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?

8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 420.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18328105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).