N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C22H22FN3O5 — CID 42654518

About N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42654518) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 42654518
• Molecular Formula: C22H22FN3O5
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.15
• IUPAC Name: N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: O=C(CCNC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H22FN3O5/c23-15-1-4-17(5-2-15)26-13-14(11-21(26)28)22(29)24-8-7-20(27)25-16-3-6-18-19(12-16)31-10-9-30-18/h1-6,12,14H,7-11,13H2,(H,24,29)(H,25,27)
• InChIKey: FTXINPMDKISARV-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 42654518) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(CCNC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is FTXINPMDKISARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c23-15-1-4-17(5-2-15)26-13-14(11-21(26)28)22(29)24-8-7-20(27)25-16-3-6-18-19(12-16)31-10-9-30-18/h1-6,12,14H,7-11,13H2,(H,24,29)(H,25,27).

What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 427.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42654518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).