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

C34H36N4O3 — CID 10792724

IUPAC1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C34H36N4O3/c1-22-8-7-9-26(14-22)35-33(41)36-30-31(39)37(21-34-18-23-15-24(19-34)17-25(16-23)20-34)28-12-5-6-13-29(28)38(32(30)40)27-10-3-2-4-11-27/h2-14,23-25,30H,15-21H2,1H3,(H2,35,36,41)
InChIKeyQBUHNQJVPVTJOB-UHFFFAOYSA-N
MW548.69 g/mol
LogP6.41
Rot. Bonds5

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

1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 10792724) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID10792724
Molecular FormulaC34H36N4O3
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Name1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C34H36N4O3/c1-22-8-7-9-26(14-22)35-33(41)36-30-31(39)37(21-34-18-23-15-24(19-34)17-25(16-23)20-34)28-12-5-6-13-29(28)38(32(30)40)27-10-3-2-4-11-27/h2-14,23-25,30H,15-21H2,1H3,(H2,35,36,41)
InChIKeyQBUHNQJVPVTJOB-UHFFFAOYSA-N
XLogP6.41
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-methylphenyl)urea?
The IUPAC name of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 10792724) is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1.
What is the InChIKey of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is QBUHNQJVPVTJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-22-8-7-9-26(14-22)35-33(41)36-30-31(39)37(21-34-18-23-15-24(19-34)17-25(16-23)20-34)28-12-5-6-13-29(28)38(32(30)40)27-10-3-2-4-11-27/h2-14,23-25,30H,15-21H2,1H3,(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-methylphenyl)urea?
1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 548.69 g/mol, XLogP of 6.41, 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-methylphenyl)urea is sourced from PubChem (CID 10792724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).