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

C21H18ClFN2O6 — CID 168635812

IUPACdimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2C(=O)Nc2cccc(F)c2)COC1
InChIInChI=1S/C21H18ClFN2O6/c1-29-20(27)16-10-31-11-25(18(16)21(28)30-2)17-7-6-12(22)8-15(17)19(26)24-14-5-3-4-13(23)9-14/h3-9H,10-11H2,1-2H3,(H,24,26)
InChIKeyGCIUKWAACXMGAS-UHFFFAOYSA-N
MW448.83 g/mol
LogP3.13
Rot. Bonds5

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

dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635812) has the molecular formula C21H18ClFN2O6 and a molecular weight of 448.83 g/mol. Its IUPAC name is dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635812
Molecular FormulaC21H18ClFN2O6
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Namedimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2C(=O)Nc2cccc(F)c2)COC1
InChIInChI=1S/C21H18ClFN2O6/c1-29-20(27)16-10-31-11-25(18(16)21(28)30-2)17-7-6-12(22)8-15(17)19(26)24-14-5-3-4-13(23)9-14/h3-9H,10-11H2,1-2H3,(H,24,26)
InChIKeyGCIUKWAACXMGAS-UHFFFAOYSA-N
XLogP3.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635827
dimethyl 3-[2-[(4-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634202
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
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-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632212
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
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-(difluoromethoxy)-5-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635310
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752
dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634868

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635812) is dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2C(=O)Nc2cccc(F)c2)COC1.
What is the InChIKey of dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is GCIUKWAACXMGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O6/c1-29-20(27)16-10-31-11-25(18(16)21(28)30-2)17-7-6-12(22)8-15(17)19(26)24-14-5-3-4-13(23)9-14/h3-9H,10-11H2,1-2H3,(H,24,26).
What are the key properties of dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 448.83 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).