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

C17H18N2O6 — CID 168633738

IUPACdimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)NCC3)COC1
InChIInChI=1S/C17H18N2O6/c1-23-16(21)13-8-25-9-19(14(13)17(22)24-2)11-4-3-10-5-6-18-15(20)12(10)7-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,20)
InChIKeyMXQXMLGITFBZAG-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.37
Rot. Bonds3

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

dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633738) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633738
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namedimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)NCC3)COC1
InChIInChI=1S/C17H18N2O6/c1-23-16(21)13-8-25-9-19(14(13)17(22)24-2)11-4-3-10-5-6-18-15(20)12(10)7-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,20)
InChIKeyMXQXMLGITFBZAG-UHFFFAOYSA-N
XLogP0.37
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634136
dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635132
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-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632577
dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633773

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633738) is dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)NCC3)COC1.
What is the InChIKey of dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is MXQXMLGITFBZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-23-16(21)13-8-25-9-19(14(13)17(22)24-2)11-4-3-10-5-6-18-15(20)12(10)7-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,20).
What are the key properties of dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 346.34 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).