1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

C28H29FN4O3 — CID 10696354

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

1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 10696354) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
• PubChem CID: 10696354
• Molecular Formula: C28H29FN4O3
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.22
• IUPAC Name: 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
• SMILES: CC(C)(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21
• InChI: InChI=1S/C28H29FN4O3/c1-28(2,3)17-18-32-22-15-9-10-16-23(22)33(21-14-8-7-13-20(21)29)26(35)24(25(32)34)31-27(36)30-19-11-5-4-6-12-19/h4-16,24H,17-18H2,1-3H3,(H2,30,31,36)
• InChIKey: DDYJSCZMAFSYPP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	5.46
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-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?

The IUPAC name of 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 10696354) is 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.

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

The canonical SMILES for 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is CC(C)(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21.

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

The InChIKey is DDYJSCZMAFSYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-28(2,3)17-18-32-22-15-9-10-16-23(22)33(21-14-8-7-13-20(21)29)26(35)24(25(32)34)31-27(36)30-19-11-5-4-6-12-19/h4-16,24H,17-18H2,1-3H3,(H2,30,31,36).

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

1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 488.56 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 10696354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).