(5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione

C24H23BrClN3O3 — CID 99886235

About (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 99886235) has the molecular formula C24H23BrClN3O3 and a molecular weight of 516.82 g/mol. Its IUPAC name is (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 99886235
• Molecular Formula: C24H23BrClN3O3
• Molecular Weight: 516.82 g/mol
• Exact Mass: 515.06
• IUPAC Name: (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)cc21
• InChI: InChI=1S/C24H23BrClN3O3/c1-13-12-24(2,3)28(4)20-11-19(26)14(8-17(13)20)9-18-21(30)27-23(32)29(22(18)31)16-7-5-6-15(25)10-16/h5-11,13H,12H2,1-4H3,(H,27,30,32)/b18-9+/t13-/m1/s1
• InChIKey: YDJOUDPJGZKWHF-AGZSBTIMSA-N
• XLogP: 5.49
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.82
LogP ≤ 5	5.49
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 (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 99886235) is (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)cc21.

What is the InChIKey of (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is YDJOUDPJGZKWHF-AGZSBTIMSA-N. The full InChI is InChI=1S/C24H23BrClN3O3/c1-13-12-24(2,3)28(4)20-11-19(26)14(8-17(13)20)9-18-21(30)27-23(32)29(22(18)31)16-7-5-6-15(25)10-16/h5-11,13H,12H2,1-4H3,(H,27,30,32)/b18-9+/t13-/m1/s1.

What are the key properties of (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 516.82 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-bromophenyl)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99886235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).