8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one

C26H27N5O3 — CID 166402697

About 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one

8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 166402697) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

• Compound Name: 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one
• PubChem CID: 166402697
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one
• SMILES: CN(C)Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)C(=O)Nc3ccccc3O4)CC2)nc1
• InChI: InChI=1S/C26H27N5O3/c1-29(2)17-18-7-10-24(27-16-18)30-11-13-31(14-12-30)26(33)19-8-9-22-20(15-19)25(32)28-21-5-3-4-6-23(21)34-22/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,32)
• InChIKey: LQKZPCADQCEQFZ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one?

The IUPAC name of 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one (CID 166402697) is 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one.

What is the SMILES notation for 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one?

The canonical SMILES for 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one is CN(C)Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)C(=O)Nc3ccccc3O4)CC2)nc1.

What is the InChIKey of 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one?

The InChIKey is LQKZPCADQCEQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-29(2)17-18-7-10-24(27-16-18)30-11-13-31(14-12-30)26(33)19-8-9-22-20(15-19)25(32)28-21-5-3-4-6-23(21)34-22/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,32).

What are the key properties of 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one?

8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 457.53 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 166402697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).