5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

C27H22BrN3O3 — CID 3642396

About 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3642396) has the molecular formula C27H22BrN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 3642396
• Molecular Formula: C27H22BrN3O3
• Molecular Weight: 516.40 g/mol
• Exact Mass: 515.08
• IUPAC Name: 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1
• InChI: InChI=1S/C27H22BrN3O3/c28-21-9-11-22(12-10-21)31-26(33)23(25(32)29-27(31)34)16-19-8-13-24-20(15-19)7-4-14-30(24)17-18-5-2-1-3-6-18/h1-3,5-6,8-13,15-16H,4,7,14,17H2,(H,29,32,34)
• InChIKey: XZHWBSPIDOGRIP-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (CID 3642396) is 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1.

What is the InChIKey of 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is XZHWBSPIDOGRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O3/c28-21-9-11-22(12-10-21)31-26(33)23(25(32)29-27(31)34)16-19-8-13-24-20(15-19)7-4-14-30(24)17-18-5-2-1-3-6-18/h1-3,5-6,8-13,15-16H,4,7,14,17H2,(H,29,32,34).

What are the key properties of 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?

5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 516.40 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3642396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).