N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide

C25H27FN4O — CID 50859397

About N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 50859397) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
• PubChem CID: 50859397
• Molecular Formula: C25H27FN4O
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.22
• IUPAC Name: N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
• SMILES: CC1CC(C)(C)N(C)c2cc(F)c(/C=N\NC(=O)c3ccccc3-n3cccc3)cc21
• InChI: InChI=1S/C25H27FN4O/c1-17-15-25(2,3)29(4)23-14-21(26)18(13-20(17)23)16-27-28-24(31)19-9-5-6-10-22(19)30-11-7-8-12-30/h5-14,16-17H,15H2,1-4H3,(H,28,31)/b27-16-
• InChIKey: JGNVRTLSEOLRET-YUMHPJSZSA-N
• XLogP: 5.10
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?

The IUPAC name of N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide (CID 50859397) is N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide.

What is the SMILES notation for N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?

The canonical SMILES for N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide is CC1CC(C)(C)N(C)c2cc(F)c(/C=N\NC(=O)c3ccccc3-n3cccc3)cc21.

What is the InChIKey of N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?

The InChIKey is JGNVRTLSEOLRET-YUMHPJSZSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-17-15-25(2,3)29(4)23-14-21(26)18(13-20(17)23)16-27-28-24(31)19-9-5-6-10-22(19)30-11-7-8-12-30/h5-14,16-17H,15H2,1-4H3,(H,28,31)/b27-16-.

What are the key properties of N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?

N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 418.52 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 50859397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).