(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide

C21H20FN3O6 — CID 26416801

IUPAC(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCOc1cc(C[C@@H]2CC(C(=O)N/N=C\c3ccc(F)cc3)=NO2)c(OC)c2c1OCO2
InChIInChI=1S/C21H20FN3O6/c1-27-17-8-13(18(28-2)20-19(17)29-11-30-20)7-15-9-16(25-31-15)21(26)24-23-10-12-3-5-14(22)6-4-12/h3-6,8,10,15H,7,9,11H2,1-2H3,(H,24,26)/b23-10-/t15-/m1/s1
InChIKeySPOHQHMFLTVWII-VEKQOBIDSA-N
MW429.40 g/mol
LogP2.41
Rot. Bonds7

About (5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide

(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 26416801) has the molecular formula C21H20FN3O6 and a molecular weight of 429.40 g/mol. Its IUPAC name is (5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID26416801
Molecular FormulaC21H20FN3O6
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCOc1cc(C[C@@H]2CC(C(=O)N/N=C\c3ccc(F)cc3)=NO2)c(OC)c2c1OCO2
InChIInChI=1S/C21H20FN3O6/c1-27-17-8-13(18(28-2)20-19(17)29-11-30-20)7-15-9-16(25-31-15)21(26)24-23-10-12-3-5-14(22)6-4-12/h3-6,8,10,15H,7,9,11H2,1-2H3,(H,24,26)/b23-10-/t15-/m1/s1
InChIKeySPOHQHMFLTVWII-VEKQOBIDSA-N
XLogP2.41
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
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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Related Compounds

5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 16767186
ethyl (5S)-5-[[4,7-dimethoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 26416341
(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 42587504
ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 16766950
[(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
(4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 26416744
ethyl (5R)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 26415840
4-hydroxy-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9072987
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(4-methylphenyl)ethanamine;hydrochloride
CID 90485889
4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9060259
N-[(E)-(4-fluorophenyl)methylideneamino]-2-hydroxy-3-methoxybenzamide
CID 24773718

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 26416801) is (5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide is COc1cc(C[C@@H]2CC(C(=O)N/N=C\c3ccc(F)cc3)=NO2)c(OC)c2c1OCO2.
What is the InChIKey of (5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is SPOHQHMFLTVWII-VEKQOBIDSA-N. The full InChI is InChI=1S/C21H20FN3O6/c1-27-17-8-13(18(28-2)20-19(17)29-11-30-20)7-15-9-16(25-31-15)21(26)24-23-10-12-3-5-14(22)6-4-12/h3-6,8,10,15H,7,9,11H2,1-2H3,(H,24,26)/b23-10-/t15-/m1/s1.
What are the key properties of (5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 429.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 26416801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).