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

C21H19F2N3O6 — CID 168635364

IUPACdimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)Nc3ccc(F)cc3)cc2F)COC1
InChIInChI=1S/C21H19F2N3O6/c1-30-19(27)15-10-32-11-26(18(15)20(28)31-2)17-8-7-14(9-16(17)23)25-21(29)24-13-5-3-12(22)4-6-13/h3-9H,10-11H2,1-2H3,(H2,24,25,29)
InChIKeyNGXGIKBOOQJYBS-UHFFFAOYSA-N
MW447.39 g/mol
LogP3.00
Rot. Bonds5

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

dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635364) has the molecular formula C21H19F2N3O6 and a molecular weight of 447.39 g/mol. Its IUPAC name is dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635364
Molecular FormulaC21H19F2N3O6
Molecular Weight447.39 g/mol
Exact Mass447.12
IUPAC Namedimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)Nc3ccc(F)cc3)cc2F)COC1
InChIInChI=1S/C21H19F2N3O6/c1-30-19(27)15-10-32-11-26(18(15)20(28)31-2)17-8-7-14(9-16(17)23)25-21(29)24-13-5-3-12(22)4-6-13/h3-9H,10-11H2,1-2H3,(H2,24,25,29)
InChIKeyNGXGIKBOOQJYBS-UHFFFAOYSA-N
XLogP3.00
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 3-[2-[(4-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634202
dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634660
dimethyl 3-(3-acetamido-2,4-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635290
dimethyl 3-(3,4-difluoro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633526
dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
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-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633154
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2,5,6-trifluorobenzoic acid
CID 168631903
dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635812
dimethyl 3-[2-(difluoromethoxy)-5-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635310
dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635364) is dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)Nc3ccc(F)cc3)cc2F)COC1.
What is the InChIKey of dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is NGXGIKBOOQJYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O6/c1-30-19(27)15-10-32-11-26(18(15)20(28)31-2)17-8-7-14(9-16(17)23)25-21(29)24-13-5-3-12(22)4-6-13/h3-9H,10-11H2,1-2H3,(H2,24,25,29).
What are the key properties of dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 447.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).