dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C16H16ClFN2O6 — CID 168632359

IUPACdimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)c(Cl)cc2NC(C)=O)COC1
InChIInChI=1S/C16H16ClFN2O6/c1-8(21)19-12-4-10(17)11(18)5-13(12)20-7-26-6-9(15(22)24-2)14(20)16(23)25-3/h4-5H,6-7H2,1-3H3,(H,19,21)
InChIKeyMIMLSZFSVQHRLU-UHFFFAOYSA-N
MW386.76 g/mol
LogP1.83
Rot. Bonds4

About dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632359) has the molecular formula C16H16ClFN2O6 and a molecular weight of 386.76 g/mol. Its IUPAC name is dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632359
Molecular FormulaC16H16ClFN2O6
Molecular Weight386.76 g/mol
Exact Mass386.07
IUPAC Namedimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)c(Cl)cc2NC(C)=O)COC1
InChIInChI=1S/C16H16ClFN2O6/c1-8(21)19-12-4-10(17)11(18)5-13(12)20-7-26-6-9(15(22)24-2)14(20)16(23)25-3/h4-5H,6-7H2,1-3H3,(H,19,21)
InChIKeyMIMLSZFSVQHRLU-UHFFFAOYSA-N
XLogP1.83
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.76
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-(3-acetamido-2,4-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635290
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632212
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2,5,6-trifluorobenzoic acid
CID 168631903
dimethyl 3-(5-fluoro-2-methoxy-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635186
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635905
dimethyl 3-(3,4-dichloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632806
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-(2-bromo-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631811
dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631652

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632359) is dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)c(Cl)cc2NC(C)=O)COC1.
What is the InChIKey of dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is MIMLSZFSVQHRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O6/c1-8(21)19-12-4-10(17)11(18)5-13(12)20-7-26-6-9(15(22)24-2)14(20)16(23)25-3/h4-5H,6-7H2,1-3H3,(H,19,21).
What are the key properties of dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 386.76 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).