1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea

C17H18FN3O3 — CID 138019432

About 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea (PubChem CID 138019432) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea
• PubChem CID: 138019432
• Molecular Formula: C17H18FN3O3
• Molecular Weight: 331.35 g/mol
• Exact Mass: 331.13
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea
• SMILES: C[C@H](NC(=O)NCc1cccc2c1OCCO2)c1cncc(F)c1
• InChI: InChI=1S/C17H18FN3O3/c1-11(13-7-14(18)10-19-8-13)21-17(22)20-9-12-3-2-4-15-16(12)24-6-5-23-15/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,20,21,22)/t11-/m0/s1
• InChIKey: UANWKIZPMBNITM-NSHDSACASA-N
• XLogP: 2.55
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.35
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea (CID 138019432) is 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea is C[C@H](NC(=O)NCc1cccc2c1OCCO2)c1cncc(F)c1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea?

The InChIKey is UANWKIZPMBNITM-NSHDSACASA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-11(13-7-14(18)10-19-8-13)21-17(22)20-9-12-3-2-4-15-16(12)24-6-5-23-15/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,20,21,22)/t11-/m0/s1.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea?

1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea has a molecular weight of 331.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea is sourced from PubChem (CID 138019432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).