dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C19H21N3O6 — CID 168635430

IUPACdimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3cnc(C)c3)c(OC)c2)COC1
InChIInChI=1S/C19H21N3O6/c1-12-8-21(10-20-12)15-6-5-13(7-16(15)25-2)22-11-28-9-14(18(23)26-3)17(22)19(24)27-4/h5-8,10H,9,11H2,1-4H3
InChIKeyUSAQQZCEHRZADQ-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.58
Rot. Bonds5

About dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635430) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635430
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Namedimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3cnc(C)c3)c(OC)c2)COC1
InChIInChI=1S/C19H21N3O6/c1-12-8-21(10-20-12)15-6-5-13(7-16(15)25-2)22-11-28-9-14(18(23)26-3)17(22)19(24)27-4/h5-8,10H,9,11H2,1-4H3
InChIKeyUSAQQZCEHRZADQ-UHFFFAOYSA-N
XLogP1.58
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635101
dimethyl 3-[4-(4-acetylpiperazin-1-yl)-3-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633677
dimethyl 3-(5-fluoro-2-methoxy-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635186
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-(4-methyl-2-oxo-1H-quinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634020
dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632871
dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634136
dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633285
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635430) is dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-n3cnc(C)c3)c(OC)c2)COC1.
What is the InChIKey of dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is USAQQZCEHRZADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-12-8-21(10-20-12)15-6-5-13(7-16(15)25-2)22-11-28-9-14(18(23)26-3)17(22)19(24)27-4/h5-8,10H,9,11H2,1-4H3.
What are the key properties of dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 387.39 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).