1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione

C28H26N4O3 — CID 10837934

About 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione

1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione (PubChem CID 10837934) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione
• PubChem CID: 10837934
• Molecular Formula: C28H26N4O3
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.20
• IUPAC Name: 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione
• SMILES: COc1ccc(C(=O)C(=O)N2CCN(Cc3cnc[nH]3)c3ccc(-c4ccccc4)cc3C2)cc1
• InChI: InChI=1S/C28H26N4O3/c1-35-25-10-7-21(8-11-25)27(33)28(34)32-14-13-31(18-24-16-29-19-30-24)26-12-9-22(15-23(26)17-32)20-5-3-2-4-6-20/h2-12,15-16,19H,13-14,17-18H2,1H3,(H,29,30)
• InChIKey: JATKYKJLTLNLNE-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione?

The IUPAC name of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione (CID 10837934) is 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione.

What is the SMILES notation for 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione?

The canonical SMILES for 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione is COc1ccc(C(=O)C(=O)N2CCN(Cc3cnc[nH]3)c3ccc(-c4ccccc4)cc3C2)cc1.

What is the InChIKey of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione?

The InChIKey is JATKYKJLTLNLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-35-25-10-7-21(8-11-25)27(33)28(34)32-14-13-31(18-24-16-29-19-30-24)26-12-9-22(15-23(26)17-32)20-5-3-2-4-6-20/h2-12,15-16,19H,13-14,17-18H2,1H3,(H,29,30).

What are the key properties of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione?

1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione has a molecular weight of 466.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4-methoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 10837934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).