1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C19H18FN3O4 — CID 7552255

About 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 7552255) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
• PubChem CID: 7552255
• Molecular Formula: C19H18FN3O4
• Molecular Weight: 371.37 g/mol
• Exact Mass: 371.13
• IUPAC Name: 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
• SMILES: O=C(Nc1ccc(F)cc1)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C19H18FN3O4/c20-12-1-3-13(4-2-12)21-19(25)22-14-9-18(24)23(11-14)15-5-6-16-17(10-15)27-8-7-26-16/h1-6,10,14H,7-9,11H2,(H2,21,22,25)/t14-/m0/s1
• InChIKey: PMYFBPUMABPKIT-AWEZNQCLSA-N
• XLogP: 2.52
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.37
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 7552255) is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

What is the SMILES notation for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?

The canonical SMILES for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?

The InChIKey is PMYFBPUMABPKIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18FN3O4/c20-12-1-3-13(4-2-12)21-19(25)22-14-9-18(24)23(11-14)15-5-6-16-17(10-15)27-8-7-26-16/h1-6,10,14H,7-9,11H2,(H2,21,22,25)/t14-/m0/s1.

What are the key properties of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 371.37 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 7552255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).