4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C24H22N4O2 — CID 42163192

About 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42163192) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

• Compound Name: 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• PubChem CID: 42163192
• Molecular Formula: C24H22N4O2
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.17
• IUPAC Name: 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• SMILES: Cc1nc2ccccc2nc1CN1CCOc2c(O)cc(-c3ccccn3)cc2C1
• InChI: InChI=1S/C24H22N4O2/c1-16-22(27-21-8-3-2-7-20(21)26-16)15-28-10-11-30-24-18(14-28)12-17(13-23(24)29)19-6-4-5-9-25-19/h2-9,12-13,29H,10-11,14-15H2,1H3
• InChIKey: BUACSZKWXRPNGO-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 71.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The IUPAC name of 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42163192) is 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

What is the SMILES notation for 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The canonical SMILES for 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1nc2ccccc2nc1CN1CCOc2c(O)cc(-c3ccccn3)cc2C1.

What is the InChIKey of 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The InChIKey is BUACSZKWXRPNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-16-22(27-21-8-3-2-7-20(21)26-16)15-28-10-11-30-24-18(14-28)12-17(13-23(24)29)19-6-4-5-9-25-19/h2-9,12-13,29H,10-11,14-15H2,1H3.

What are the key properties of 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 398.47 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42163192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).