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

C17H18N2O7 — CID 168633827

IUPACdimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)OC(C)C(=O)N3)COC1
InChIInChI=1S/C17H18N2O7/c1-9-15(20)18-12-5-4-10(6-13(12)26-9)19-8-25-7-11(16(21)23-2)14(19)17(22)24-3/h4-6,9H,7-8H2,1-3H3,(H,18,20)
InChIKeyBWKAXUHUMNWUIT-UHFFFAOYSA-N
MW362.34 g/mol
LogP0.80
Rot. Bonds3

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

dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633827) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633827
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Namedimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)OC(C)C(=O)N3)COC1
InChIInChI=1S/C17H18N2O7/c1-9-15(20)18-12-5-4-10(6-13(12)26-9)19-8-25-7-11(16(21)23-2)14(19)17(22)24-3/h4-6,9H,7-8H2,1-3H3,(H,18,20)
InChIKeyBWKAXUHUMNWUIT-UHFFFAOYSA-N
XLogP0.80
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
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-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
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-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634136
dimethyl 3-[3-(methanesulfonamido)-4-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632138
dimethyl 3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633738
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633827) is dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)OC(C)C(=O)N3)COC1.
What is the InChIKey of dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is BWKAXUHUMNWUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-9-15(20)18-12-5-4-10(6-13(12)26-9)19-8-25-7-11(16(21)23-2)14(19)17(22)24-3/h4-6,9H,7-8H2,1-3H3,(H,18,20).
What are the key properties of dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 362.34 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).