1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea

C33H33BrN4O3 — CID 10722460

About 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea

1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea (PubChem CID 10722460) has the molecular formula C33H33BrN4O3 and a molecular weight of 613.56 g/mol. Its IUPAC name is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea
• PubChem CID: 10722460
• Molecular Formula: C33H33BrN4O3
• Molecular Weight: 613.56 g/mol
• Exact Mass: 612.17
• IUPAC Name: 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea
• SMILES: O=C(Nc1cccc(Br)c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
• InChI: InChI=1S/C33H33BrN4O3/c34-24-7-6-8-25(16-24)35-32(41)36-29-30(39)37(20-33-17-21-13-22(18-33)15-23(14-21)19-33)27-11-4-5-12-28(27)38(31(29)40)26-9-2-1-3-10-26/h1-12,16,21-23,29H,13-15,17-20H2,(H2,35,36,41)
• InChIKey: WYTZRUHINMRSQZ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	6.87
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-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea?

The IUPAC name of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea (CID 10722460) is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea.

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

The canonical SMILES for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea is O=C(Nc1cccc(Br)c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O.

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

The InChIKey is WYTZRUHINMRSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrN4O3/c34-24-7-6-8-25(16-24)35-32(41)36-29-30(39)37(20-33-17-21-13-22(18-33)15-23(14-21)19-33)27-11-4-5-12-28(27)38(31(29)40)26-9-2-1-3-10-26/h1-12,16,21-23,29H,13-15,17-20H2,(H2,35,36,41).

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

1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea has a molecular weight of 613.56 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-bromophenyl)urea is sourced from PubChem (CID 10722460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).