[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C32H27FN2O5 — CID 4545395

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 4545395) has the molecular formula C32H27FN2O5 and a molecular weight of 538.58 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 4545395
• Molecular Formula: C32H27FN2O5
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.19
• IUPAC Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: CC(OC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc(F)cc1)CCC2)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H27FN2O5/c1-19(31(36)34-23-13-14-27-28(18-23)39-16-15-38-27)40-32(37)29-24-6-2-3-8-26(24)35-30-21(5-4-7-25(29)30)17-20-9-11-22(33)12-10-20/h2-3,6,8-14,17-19H,4-5,7,15-16H2,1H3,(H,34,36)
• InChIKey: ZKKWMHLRWNZPEY-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 4545395) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is CC(OC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc(F)cc1)CCC2)C(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is ZKKWMHLRWNZPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O5/c1-19(31(36)34-23-13-14-27-28(18-23)39-16-15-38-27)40-32(37)29-24-6-2-3-8-26(24)35-30-21(5-4-7-25(29)30)17-20-9-11-22(33)12-10-20/h2-3,6,8-14,17-19H,4-5,7,15-16H2,1H3,(H,34,36).

What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 538.58 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 4545395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).