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

C26H28FN3O3 — CID 50863327

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

(5Z)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 50863327) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is (5Z)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 50863327
• Molecular Formula: C26H28FN3O3
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.21
• IUPAC Name: (5Z)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(F)c(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H28FN3O3/c1-5-11-29-22-14-21(27)17(12-19(22)16(2)15-26(29,3)4)13-20-23(31)28-25(33)30(24(20)32)18-9-7-6-8-10-18/h6-10,12-14,16H,5,11,15H2,1-4H3,(H,28,31,33)/b20-13-
• InChIKey: IRAWOBOWTOERHK-MOSHPQCFSA-N
• XLogP: 4.99
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.99
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)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 50863327) is (5Z)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is CCCN1c2cc(F)c(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is IRAWOBOWTOERHK-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-5-11-29-22-14-21(27)17(12-19(22)16(2)15-26(29,3)4)13-20-23(31)28-25(33)30(24(20)32)18-9-7-6-8-10-18/h6-10,12-14,16H,5,11,15H2,1-4H3,(H,28,31,33)/b20-13-.

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

(5Z)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 449.53 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50863327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).