1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol

C26H28FN3O2 — CID 42418450

About 1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol

1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol (PubChem CID 42418450) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
• PubChem CID: 42418450
• Molecular Formula: C26H28FN3O2
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.22
• IUPAC Name: 1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
• SMILES: OC1(c2ccc3c(c2)CN(Cc2ccccn2)CCO3)CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C26H28FN3O2/c27-23-6-1-2-7-24(23)30-13-10-26(31,11-14-30)21-8-9-25-20(17-21)18-29(15-16-32-25)19-22-5-3-4-12-28-22/h1-9,12,17,31H,10-11,13-16,18-19H2
• InChIKey: NGPXSFBVNSNBCC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 48.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol (CID 42418450) is 1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol.

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

The canonical SMILES for 1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol is OC1(c2ccc3c(c2)CN(Cc2ccccn2)CCO3)CCN(c2ccccc2F)CC1.

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

The InChIKey is NGPXSFBVNSNBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c27-23-6-1-2-7-24(23)30-13-10-26(31,11-14-30)21-8-9-25-20(17-21)18-29(15-16-32-25)19-22-5-3-4-12-28-22/h1-9,12,17,31H,10-11,13-16,18-19H2.

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

1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol has a molecular weight of 433.53 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-4-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol is sourced from PubChem (CID 42418450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).