dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C20H24FNO7 — CID 168634073

IUPACdimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCC3CCOCC3)c(F)c2)COC1
InChIInChI=1S/C20H24FNO7/c1-25-19(23)15-11-28-12-22(18(15)20(24)26-2)14-3-4-17(16(21)9-14)29-10-13-5-7-27-8-6-13/h3-4,9,13H,5-8,10-12H2,1-2H3
InChIKeyGTDOFNWLAFMTHO-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.03
Rot. Bonds6

About dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634073) has the molecular formula C20H24FNO7 and a molecular weight of 409.41 g/mol. Its IUPAC name is dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634073
Molecular FormulaC20H24FNO7
Molecular Weight409.41 g/mol
Exact Mass409.15
IUPAC Namedimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCC3CCOCC3)c(F)c2)COC1
InChIInChI=1S/C20H24FNO7/c1-25-19(23)15-11-28-12-22(18(15)20(24)26-2)14-3-4-17(16(21)9-14)29-10-13-5-7-27-8-6-13/h3-4,9,13H,5-8,10-12H2,1-2H3
InChIKeyGTDOFNWLAFMTHO-UHFFFAOYSA-N
XLogP2.03
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634895
dimethyl 3-[4-(cyclopropylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634598
dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634879
dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636106
dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635101
dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631851
dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633187
dimethyl 3-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634682
methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate
CID 62383203
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634073) is dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OCC3CCOCC3)c(F)c2)COC1.
What is the InChIKey of dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is GTDOFNWLAFMTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO7/c1-25-19(23)15-11-28-12-22(18(15)20(24)26-2)14-3-4-17(16(21)9-14)29-10-13-5-7-27-8-6-13/h3-4,9,13H,5-8,10-12H2,1-2H3.
What are the key properties of dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 409.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).