1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea

C18H14FN3O3 — CID 54585498

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)Nc1ccnc2c(F)cccc12
InChIInChI=1S/C18H14FN3O3/c19-13-3-1-2-12-14(6-7-20-17(12)13)22-18(23)21-11-4-5-15-16(10-11)25-9-8-24-15/h1-7,10H,8-9H2,(H2,20,21,22,23)
InChIKeyGKIPNFDEZBYGMM-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.79
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea (PubChem CID 54585498) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea
PubChem CID54585498
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)Nc1ccnc2c(F)cccc12
InChIInChI=1S/C18H14FN3O3/c19-13-3-1-2-12-14(6-7-20-17(12)13)22-18(23)21-11-4-5-15-16(10-11)25-9-8-24-15/h1-7,10H,8-9H2,(H2,20,21,22,23)
InChIKeyGKIPNFDEZBYGMM-UHFFFAOYSA-N
XLogP3.79
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea (CID 54585498) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea is O=C(Nc1ccc2c(c1)OCCO2)Nc1ccnc2c(F)cccc12.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea?
The InChIKey is GKIPNFDEZBYGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c19-13-3-1-2-12-14(6-7-20-17(12)13)22-18(23)21-11-4-5-15-16(10-11)25-9-8-24-15/h1-7,10H,8-9H2,(H2,20,21,22,23).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(8-fluoroquinolin-4-yl)urea has a molecular weight of 339.33 g/mol, XLogP of 3.79, 2 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-6-yl)-3-(8-fluoroquinolin-4-yl)urea is sourced from PubChem (CID 54585498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).