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

C26H26Cl2FN3O3 — CID 50863601

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

(5Z)-1-(2,3-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50863601) has the molecular formula C26H26Cl2FN3O3 and a molecular weight of 518.42 g/mol. Its IUPAC name is (5Z)-1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50863601
• Molecular Formula: C26H26Cl2FN3O3
• Molecular Weight: 518.42 g/mol
• Exact Mass: 517.13
• IUPAC Name: (5Z)-1-(2,3-dichlorophenyl)-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(Cl)c4Cl)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H26Cl2FN3O3/c1-5-9-31-21-12-19(29)15(10-16(21)14(2)13-26(31,3)4)11-17-23(33)30-25(35)32(24(17)34)20-8-6-7-18(27)22(20)28/h6-8,10-12,14H,5,9,13H2,1-4H3,(H,30,33,35)/b17-11-
• InChIKey: AQMUVJFWEFQRKN-BOPFTXTBSA-N
• XLogP: 6.30
• 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	518.42
LogP ≤ 5	6.30
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-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50863601) is (5Z)-1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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(Cl)c4Cl)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5Z)-1-(2,3-dichlorophenyl)-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 AQMUVJFWEFQRKN-BOPFTXTBSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O3/c1-5-9-31-21-12-19(29)15(10-16(21)14(2)13-26(31,3)4)11-17-23(33)30-25(35)32(24(17)34)20-8-6-7-18(27)22(20)28/h6-8,10-12,14H,5,9,13H2,1-4H3,(H,30,33,35)/b17-11-.

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

(5Z)-1-(2,3-dichlorophenyl)-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 518.42 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(2,3-dichlorophenyl)-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 50863601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).