1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one

C27H26FN3O2 — CID 166214872

About 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one

1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one (PubChem CID 166214872) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one
• PubChem CID: 166214872
• Molecular Formula: C27H26FN3O2
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.20
• IUPAC Name: 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one
• SMILES: CC1CC(=O)NCCN1C(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2
• InChI: InChI=1S/C27H26FN3O2/c1-17-15-24(32)29-13-14-31(17)27(33)25-21-6-2-3-8-23(21)30-26-19(5-4-7-22(25)26)16-18-9-11-20(28)12-10-18/h2-3,6,8-12,16-17H,4-5,7,13-15H2,1H3,(H,29,32)/b19-16-
• InChIKey: WKLPTEXUDLDQLG-MNDPQUGUSA-N
• XLogP: 4.60
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one?

The IUPAC name of 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one (CID 166214872) is 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one.

What is the SMILES notation for 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one?

The canonical SMILES for 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one is CC1CC(=O)NCCN1C(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2.

What is the InChIKey of 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one?

The InChIKey is WKLPTEXUDLDQLG-MNDPQUGUSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-17-15-24(32)29-13-14-31(17)27(33)25-21-6-2-3-8-23(21)30-26-19(5-4-7-22(25)26)16-18-9-11-20(28)12-10-18/h2-3,6,8-12,16-17H,4-5,7,13-15H2,1H3,(H,29,32)/b19-16-.

What are the key properties of 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one?

1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one has a molecular weight of 443.52 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4Z)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 166214872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).