[(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea

C21H21FN4O6 — CID 26416944

IUPAC[(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea
SMILESCOc1c(C[C@@H]2CC(c3ccc(F)cc3)=NO2)c(/C=N\NC(N)=O)c2c(c1OC)OCO2
InChIInChI=1S/C21H21FN4O6/c1-28-17-14(7-13-8-16(26-32-13)11-3-5-12(22)6-4-11)15(9-24-25-21(23)27)18-20(19(17)29-2)31-10-30-18/h3-6,9,13H,7-8,10H2,1-2H3,(H3,23,25,27)/b24-9-/t13-/m1/s1
InChIKeyACIOOMFYBIUQLJ-YSYNTMSLSA-N
MW444.42 g/mol
LogP2.31
Rot. Bonds7

About [(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea

[(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea (PubChem CID 26416944) has the molecular formula C21H21FN4O6 and a molecular weight of 444.42 g/mol. Its IUPAC name is [(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea
PubChem CID26416944
Molecular FormulaC21H21FN4O6
Molecular Weight444.42 g/mol
Exact Mass444.14
IUPAC Name[(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea
SMILESCOc1c(C[C@@H]2CC(c3ccc(F)cc3)=NO2)c(/C=N\NC(N)=O)c2c(c1OC)OCO2
InChIInChI=1S/C21H21FN4O6/c1-28-17-14(7-13-8-16(26-32-13)11-3-5-12(22)6-4-11)15(9-24-25-21(23)27)18-20(19(17)29-2)31-10-30-18/h3-6,9,13H,7-8,10H2,1-2H3,(H3,23,25,27)/b24-9-/t13-/m1/s1
InChIKeyACIOOMFYBIUQLJ-YSYNTMSLSA-N
XLogP2.31
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea?
The IUPAC name of [(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea (CID 26416944) is [(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea.
What is the SMILES notation for [(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea?
The canonical SMILES for [(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea is COc1c(C[C@@H]2CC(c3ccc(F)cc3)=NO2)c(/C=N\NC(N)=O)c2c(c1OC)OCO2.
What is the InChIKey of [(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea?
The InChIKey is ACIOOMFYBIUQLJ-YSYNTMSLSA-N. The full InChI is InChI=1S/C21H21FN4O6/c1-28-17-14(7-13-8-16(26-32-13)11-3-5-12(22)6-4-11)15(9-24-25-21(23)27)18-20(19(17)29-2)31-10-30-18/h3-6,9,13H,7-8,10H2,1-2H3,(H3,23,25,27)/b24-9-/t13-/m1/s1.
What are the key properties of [(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea?
[(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea has a molecular weight of 444.42 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea is sourced from PubChem (CID 26416944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).