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

C27H28FN3O4 — CID 50869969

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

(5Z)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50869969) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (5Z)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50869969
• Molecular Formula: C27H28FN3O4
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.21
• IUPAC Name: (5Z)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccccc4F)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C27H28FN3O4/c1-6-11-30-22-14-23(35-5)17(12-18(22)16(2)15-27(30,3)4)13-19-24(32)29-26(34)31(25(19)33)21-10-8-7-9-20(21)28/h7-10,12-15H,6,11H2,1-5H3,(H,29,32,34)/b19-13-
• InChIKey: DULWCQQPYQYNHL-UYRXBGFRSA-N
• XLogP: 4.91
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	4.91
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)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50869969) is (5Z)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccccc4F)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is DULWCQQPYQYNHL-UYRXBGFRSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-6-11-30-22-14-23(35-5)17(12-18(22)16(2)15-27(30,3)4)13-19-24(32)29-26(34)31(25(19)33)21-10-8-7-9-20(21)28/h7-10,12-15H,6,11H2,1-5H3,(H,29,32,34)/b19-13-.

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

(5Z)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 477.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50869969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).