1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone

C26H26N4O — CID 18422740

About 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone

1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone (PubChem CID 18422740) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone
• PubChem CID: 18422740
• Molecular Formula: C26H26N4O
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.21
• IUPAC Name: 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone
• SMILES: CC(=O)N1Cc2cc3ccccc3cc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
• InChI: InChI=1S/C26H26N4O/c1-19(31)30-15-23-12-21-9-5-6-10-22(21)13-26(23)29(16-24-14-27-18-28-24)17-25(30)11-20-7-3-2-4-8-20/h2-10,12-14,18,25H,11,15-17H2,1H3,(H,27,28)
• InChIKey: CJJCGOBLUBXRBP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone?

The IUPAC name of 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone (CID 18422740) is 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone.

What is the SMILES notation for 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone?

The canonical SMILES for 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone is CC(=O)N1Cc2cc3ccccc3cc2N(Cc2cnc[nH]2)CC1Cc1ccccc1.

What is the InChIKey of 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone?

The InChIKey is CJJCGOBLUBXRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-19(31)30-15-23-12-21-9-5-6-10-22(21)13-26(23)29(16-24-14-27-18-28-24)17-25(30)11-20-7-3-2-4-8-20/h2-10,12-14,18,25H,11,15-17H2,1H3,(H,27,28).

What are the key properties of 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone?

1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone has a molecular weight of 410.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone is sourced from PubChem (CID 18422740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).