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

C17H21FN2O6 — CID 168634314

IUPACdimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOCCNc1ccc(F)cc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C17H21FN2O6/c1-23-7-6-19-13-5-4-11(18)8-14(13)20-10-26-9-12(16(21)24-2)15(20)17(22)25-3/h4-5,8,19H,6-7,9-10H2,1-3H3
InChIKeyUVQDDMDBGJYHET-UHFFFAOYSA-N
MW368.36 g/mol
LogP1.28
Rot. Bonds7

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

dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634314) has the molecular formula C17H21FN2O6 and a molecular weight of 368.36 g/mol. Its IUPAC name is dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634314
Molecular FormulaC17H21FN2O6
Molecular Weight368.36 g/mol
Exact Mass368.14
IUPAC Namedimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOCCNc1ccc(F)cc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C17H21FN2O6/c1-23-7-6-19-13-5-4-11(18)8-14(13)20-10-26-9-12(16(21)24-2)15(20)17(22)25-3/h4-5,8,19H,6-7,9-10H2,1-3H3
InChIKeyUVQDDMDBGJYHET-UHFFFAOYSA-N
XLogP1.28
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634660
dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632212
dimethyl 3-[2-(difluoromethoxy)-5-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635310
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-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-(2-cyclohexyloxy-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633894
dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634879
dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635364
dimethyl 3-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634682
dimethyl 3-[2-(2-methylpropylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633870

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634314) is dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COCCNc1ccc(F)cc1N1COCC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is UVQDDMDBGJYHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O6/c1-23-7-6-19-13-5-4-11(18)8-14(13)20-10-26-9-12(16(21)24-2)15(20)17(22)25-3/h4-5,8,19H,6-7,9-10H2,1-3H3.
What are the key properties of dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 368.36 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).