dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H14FNO6 — CID 168634660

IUPACdimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2C=O)COC1
InChIInChI=1S/C15H14FNO6/c1-21-14(19)11-7-23-8-17(13(11)15(20)22-2)12-4-3-10(16)5-9(12)6-18/h3-6H,7-8H2,1-2H3
InChIKeyPMMQZUFJHMAYJF-UHFFFAOYSA-N
MW323.28 g/mol
LogP1.03
Rot. Bonds4

About dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634660) has the molecular formula C15H14FNO6 and a molecular weight of 323.28 g/mol. Its IUPAC name is dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634660
Molecular FormulaC15H14FNO6
Molecular Weight323.28 g/mol
Exact Mass323.08
IUPAC Namedimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2C=O)COC1
InChIInChI=1S/C15H14FNO6/c1-21-14(19)11-7-23-8-17(13(11)15(20)22-2)12-4-3-10(16)5-9(12)6-18/h3-6H,7-8H2,1-2H3
InChIKeyPMMQZUFJHMAYJF-UHFFFAOYSA-N
XLogP1.03
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-[2-(difluoromethoxy)-5-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635310
dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635364
dimethyl 3-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634958
dimethyl 3-(2-cyclohexyloxy-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633894
dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633016
dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-(3,4-difluoro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633526
dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634314
dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
dimethyl 3-(2-bromo-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631811
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-(3-acetamido-2,4-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635290

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634660) is dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2C=O)COC1.
What is the InChIKey of dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is PMMQZUFJHMAYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO6/c1-21-14(19)11-7-23-8-17(13(11)15(20)22-2)12-4-3-10(16)5-9(12)6-18/h3-6H,7-8H2,1-2H3.
What are the key properties of dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 323.28 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).