1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea

C30H26N4O3 — CID 11799257

About 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea

1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 11799257) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea
• PubChem CID: 11799257
• Molecular Formula: C30H26N4O3
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.20
• IUPAC Name: 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)NC1C(=O)N(CCc2ccccc2)c2ccccc2N(c2ccccc2)C1=O
• InChI: InChI=1S/C30H26N4O3/c35-28-27(32-30(37)31-23-14-6-2-7-15-23)29(36)34(24-16-8-3-9-17-24)26-19-11-10-18-25(26)33(28)21-20-22-12-4-1-5-13-22/h1-19,27H,20-21H2,(H2,31,32,37)
• InChIKey: BPQLPWWCJLTEFV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea?

The IUPAC name of 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 11799257) is 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea.

What is the SMILES notation for 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea?

The canonical SMILES for 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1C(=O)N(CCc2ccccc2)c2ccccc2N(c2ccccc2)C1=O.

What is the InChIKey of 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea?

The InChIKey is BPQLPWWCJLTEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c35-28-27(32-30(37)31-23-14-6-2-7-15-23)29(36)34(24-16-8-3-9-17-24)26-19-11-10-18-25(26)33(28)21-20-22-12-4-1-5-13-22/h1-19,27H,20-21H2,(H2,31,32,37).

What are the key properties of 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea?

1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 490.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 11799257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).