4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate

C32H35N2O5- — CID 18788129

About 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate

4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate (PubChem CID 18788129) has the molecular formula C32H35N2O5- and a molecular weight of 527.64 g/mol. Its IUPAC name is 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate.

Molecular Properties

• Compound Name: 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
• PubChem CID: 18788129
• Molecular Formula: C32H35N2O5-
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.26
• IUPAC Name: 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
• SMILES: CC(=O)N1C(C(=O)[O-])CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)C1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C32H36N2O5/c1-20(35)34-27(31(38)39)14-29(36)25-9-5-6-10-26(25)33(19-21-7-3-2-4-8-21)30(37)28(34)18-32-15-22-11-23(16-32)13-24(12-22)17-32/h2-10,22-24,27-28H,11-19H2,1H3,(H,38,39)/p-1
• InChIKey: CJXMKJCVLPYHOA-UHFFFAOYSA-M
• XLogP: 3.75
• TPSA: 97.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?

The IUPAC name of 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate (CID 18788129) is 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate.

What is the SMILES notation for 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?

The canonical SMILES for 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate is CC(=O)N1C(C(=O)[O-])CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)C1CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?

The InChIKey is CJXMKJCVLPYHOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H36N2O5/c1-20(35)34-27(31(38)39)14-29(36)25-9-5-6-10-26(25)33(19-21-7-3-2-4-8-21)30(37)28(34)18-32-15-22-11-23(16-32)13-24(12-22)17-32/h2-10,22-24,27-28H,11-19H2,1H3,(H,38,39)/p-1.

What are the key properties of 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate?

4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate has a molecular weight of 527.64 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate is sourced from PubChem (CID 18788129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).