dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H19N3O6 — CID 168634726

IUPACdimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4cc(N)ccc4o3)c2)COC1
InChIInChI=1S/C21H19N3O6/c1-27-20(25)15-10-29-11-24(18(15)21(26)28-2)14-5-3-4-12(8-14)19-23-16-9-13(22)6-7-17(16)30-19/h3-9H,10-11,22H2,1-2H3
InChIKeyRKCZIMYGWYYVIS-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.47
Rot. Bonds4

About dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634726) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634726
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Namedimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4cc(N)ccc4o3)c2)COC1
InChIInChI=1S/C21H19N3O6/c1-27-20(25)15-10-29-11-24(18(15)21(26)28-2)14-5-3-4-12(8-14)19-23-16-9-13(22)6-7-17(16)30-19/h3-9H,10-11,22H2,1-2H3
InChIKeyRKCZIMYGWYYVIS-UHFFFAOYSA-N
XLogP2.47
TPSA117.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632278
dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632459
4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
CID 168633407
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517
dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635439
dimethyl 3-(3-sulfamoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631576
2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid
CID 168634511
dimethyl 3-(1-methyl-2-phenylbenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634761
dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634838
dimethyl 3-[3-(5-methyltetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632466
dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633287

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634726) is dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4cc(N)ccc4o3)c2)COC1.
What is the InChIKey of dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is RKCZIMYGWYYVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-27-20(25)15-10-29-11-24(18(15)21(26)28-2)14-5-3-4-12(8-14)19-23-16-9-13(22)6-7-17(16)30-19/h3-9H,10-11,22H2,1-2H3.
What are the key properties of dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 409.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).