dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C19H22N2O6 — CID 168634136

IUPACdimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CNC(=O)C3(C)C)COC1
InChIInChI=1S/C19H22N2O6/c1-19(2)14-6-5-12(7-11(14)8-20-18(19)24)21-10-27-9-13(16(22)25-3)15(21)17(23)26-4/h5-7H,8-10H2,1-4H3,(H,20,24)
InChIKeyKFTGXUIJXNNNEO-UHFFFAOYSA-N
MW374.39 g/mol
LogP0.99
Rot. Bonds3

About dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634136) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634136
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namedimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CNC(=O)C3(C)C)COC1
InChIInChI=1S/C19H22N2O6/c1-19(2)14-6-5-12(7-11(14)8-20-18(19)24)21-10-27-9-13(16(22)25-3)15(21)17(23)26-4/h5-7H,8-10H2,1-4H3,(H,20,24)
InChIKeyKFTGXUIJXNNNEO-UHFFFAOYSA-N
XLogP0.99
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633738
dimethyl 3-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632527
dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634642
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-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635132
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(4-methyl-2-oxo-1H-quinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634020
dimethyl 3-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634218
dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633827
dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636155

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634136) is dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CNC(=O)C3(C)C)COC1.
What is the InChIKey of dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is KFTGXUIJXNNNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-19(2)14-6-5-12(7-11(14)8-20-18(19)24)21-10-27-9-13(16(22)25-3)15(21)17(23)26-4/h5-7H,8-10H2,1-4H3,(H,20,24).
What are the key properties of dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 374.39 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).