dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H19N3O6 — CID 168632019

IUPACdimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)c(C)cc3[nH]c(=O)[nH]c23)COC1
InChIInChI=1S/C17H19N3O6/c1-8-5-11-12(19-17(23)18-11)13(9(8)2)20-7-26-6-10(15(21)24-3)14(20)16(22)25-4/h5H,6-7H2,1-4H3,(H2,18,19,23)
InChIKeyZTSSPRDRIYOGGP-UHFFFAOYSA-N
MW361.35 g/mol
LogP0.87
Rot. Bonds3

About dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632019) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632019
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Namedimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)c(C)cc3[nH]c(=O)[nH]c23)COC1
InChIInChI=1S/C17H19N3O6/c1-8-5-11-12(19-17(23)18-11)13(9(8)2)20-7-26-6-10(15(21)24-3)14(20)16(22)25-4/h5H,6-7H2,1-4H3,(H2,18,19,23)
InChIKeyZTSSPRDRIYOGGP-UHFFFAOYSA-N
XLogP0.87
TPSA113.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(3-acetamido-2,4,6-trimethylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633977
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid
CID 168631759
dimethyl 3-(4-methyl-2-oxo-1H-quinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634020
dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631760
dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate
CID 168646538
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633476
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632177
dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635539
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635793

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632019) is dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C)c(C)cc3[nH]c(=O)[nH]c23)COC1.
What is the InChIKey of dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is ZTSSPRDRIYOGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-8-5-11-12(19-17(23)18-11)13(9(8)2)20-7-26-6-10(15(21)24-3)14(20)16(22)25-4/h5H,6-7H2,1-4H3,(H2,18,19,23).
What are the key properties of dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 361.35 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).