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

C26H24Cl2FN3O3 — CID 50869374

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

(5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50869374) has the molecular formula C26H24Cl2FN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is (5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50869374
• Molecular Formula: C26H24Cl2FN3O3
• Molecular Weight: 516.40 g/mol
• Exact Mass: 515.12
• IUPAC Name: (5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(F)c(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C26H24Cl2FN3O3/c1-5-8-31-22-12-21(29)15(9-17(22)14(2)13-26(31,3)4)10-18-23(33)30-25(35)32(24(18)34)16-6-7-19(27)20(28)11-16/h6-7,9-13H,5,8H2,1-4H3,(H,30,33,35)/b18-10-
• InChIKey: RUPIJERECJTRIN-ZDLGFXPLSA-N
• XLogP: 6.21
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	6.21
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-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50869374) is (5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(F)c(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is RUPIJERECJTRIN-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O3/c1-5-8-31-22-12-21(29)15(9-17(22)14(2)13-26(31,3)4)10-18-23(33)30-25(35)32(24(18)34)16-6-7-19(27)20(28)11-16/h6-7,9-13H,5,8H2,1-4H3,(H,30,33,35)/b18-10-.

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

(5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 516.40 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50869374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).