(5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C26H27BrFN3O3 — CID 50863585

About (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50863585) has the molecular formula C26H27BrFN3O3 and a molecular weight of 528.42 g/mol. Its IUPAC name is (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50863585
• Molecular Formula: C26H27BrFN3O3
• Molecular Weight: 528.42 g/mol
• Exact Mass: 527.12
• IUPAC Name: (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(F)c(/C=C3/C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H27BrFN3O3/c1-5-9-30-22-13-21(28)16(10-19(22)15(2)14-26(30,3)4)11-20-23(32)29-25(34)31(24(20)33)18-8-6-7-17(27)12-18/h6-8,10-13,15H,5,9,14H2,1-4H3,(H,29,32,34)/b20-11-
• InChIKey: IIQYTSXMUPZIDD-JAIQZWGSSA-N
• XLogP: 5.76
• 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	528.42
LogP ≤ 5	5.76
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 (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50863585) is (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(F)c(/C=C3/C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is IIQYTSXMUPZIDD-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H27BrFN3O3/c1-5-9-30-22-13-21(28)16(10-19(22)15(2)14-26(30,3)4)11-20-23(32)29-25(34)31(24(20)33)18-8-6-7-17(27)12-18/h6-8,10-13,15H,5,9,14H2,1-4H3,(H,29,32,34)/b20-11-.

What are the key properties of (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 528.42 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3-bromophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50863585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).