4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C23H26N2O3 — CID 25465068

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

4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 25465068) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

• Compound Name: 4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• PubChem CID: 25465068
• Molecular Formula: C23H26N2O3
• Molecular Weight: 378.47 g/mol
• Exact Mass: 378.19
• IUPAC Name: 4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• SMILES: Cc1ccc([C@@H](C)CCN2CCOc3c(O)cc(-c4cccnc4)cc3C2)o1
• InChI: InChI=1S/C23H26N2O3/c1-16(22-6-5-17(2)28-22)7-9-25-10-11-27-23-20(15-25)12-19(13-21(23)26)18-4-3-8-24-14-18/h3-6,8,12-14,16,26H,7,9-11,15H2,1-2H3/t16-/m0/s1
• InChIKey: DVQPZCCFOIOIHJ-INIZCTEOSA-N
• XLogP: 4.74
• TPSA: 58.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.47
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 25465068) is 4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

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

The canonical SMILES for 4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1ccc([C@@H](C)CCN2CCOc3c(O)cc(-c4cccnc4)cc3C2)o1.

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

The InChIKey is DVQPZCCFOIOIHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16(22-6-5-17(2)28-22)7-9-25-10-11-27-23-20(15-25)12-19(13-21(23)26)18-4-3-8-24-14-18/h3-6,8,12-14,16,26H,7,9-11,15H2,1-2H3/t16-/m0/s1.

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

4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 378.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(5-methylfuran-2-yl)butyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 25465068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).