(5Z)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione

C26H28FN3O4 — CID 50861759

About (5Z)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50861759) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is (5Z)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 50861759
• Molecular Formula: C26H28FN3O4
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.21
• IUPAC Name: (5Z)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccccc4F)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H28FN3O4/c1-6-29-21-13-22(34-5)16(11-17(21)15(2)14-26(29,3)4)12-18-23(31)28-25(33)30(24(18)32)20-10-8-7-9-19(20)27/h7-13,15H,6,14H2,1-5H3,(H,28,31,33)/b18-12-
• InChIKey: GIBDATTWXUBQSM-PDGQHHTCSA-N
• XLogP: 4.61
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 50861759) is (5Z)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is CCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccccc4F)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is GIBDATTWXUBQSM-PDGQHHTCSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-6-29-21-13-22(34-5)16(11-17(21)15(2)14-26(29,3)4)12-18-23(31)28-25(33)30(24(18)32)20-10-8-7-9-19(20)27/h7-13,15H,6,14H2,1-5H3,(H,28,31,33)/b18-12-.

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

(5Z)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 465.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50861759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).