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

C19H22N2O6 — CID 168634642

IUPACdimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CN(C(C)=O)CC3)COC1
InChIInChI=1S/C19H22N2O6/c1-12(22)20-7-6-13-4-5-15(8-14(13)9-20)21-11-27-10-16(18(23)25-2)17(21)19(24)26-3/h4-5,8H,6-7,9-11H2,1-3H3
InChIKeyUKGHSYQAXSYLBA-UHFFFAOYSA-N
MW374.39 g/mol
LogP0.99
Rot. Bonds3

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

dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634642) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634642
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namedimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CN(C(C)=O)CC3)COC1
InChIInChI=1S/C19H22N2O6/c1-12(22)20-7-6-13-4-5-15(8-14(13)9-20)21-11-27-10-16(18(23)25-2)17(21)19(24)26-3/h4-5,8H,6-7,9-11H2,1-3H3
InChIKeyUKGHSYQAXSYLBA-UHFFFAOYSA-N
XLogP0.99
TPSA85.38 Ų
H-Bond Donors
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 ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634218
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-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636155
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635101
dimethyl 3-(3-sulfamoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631576
dimethyl 3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634442

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634642) is dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CN(C(C)=O)CC3)COC1.
What is the InChIKey of dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is UKGHSYQAXSYLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-12(22)20-7-6-13-4-5-15(8-14(13)9-20)21-11-27-10-16(18(23)25-2)17(21)19(24)26-3/h4-5,8H,6-7,9-11H2,1-3H3.
What are the key properties of dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-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, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).