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

C19H19N3O7 — CID 168632385

IUPACdimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2-n2ccnc2)OCCO3)COC1
InChIInChI=1S/C19H19N3O7/c1-25-18(23)12-9-27-11-22(17(12)19(24)26-2)14-8-16-15(28-5-6-29-16)7-13(14)21-4-3-20-10-21/h3-4,7-8,10H,5-6,9,11H2,1-2H3
InChIKeyIBNQHUPCUYLSDH-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.04
Rot. Bonds4

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

dimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632385) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is dimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632385
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Namedimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2-n2ccnc2)OCCO3)COC1
InChIInChI=1S/C19H19N3O7/c1-25-18(23)12-9-27-11-22(17(12)19(24)26-2)14-8-16-15(28-5-6-29-16)7-13(14)21-4-3-20-10-21/h3-4,7-8,10H,5-6,9,11H2,1-2H3
InChIKeyIBNQHUPCUYLSDH-UHFFFAOYSA-N
XLogP1.04
TPSA101.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632385) is dimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2-n2ccnc2)OCCO3)COC1.
What is the InChIKey of dimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is IBNQHUPCUYLSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-25-18(23)12-9-27-11-22(17(12)19(24)26-2)14-8-16-15(28-5-6-29-16)7-13(14)21-4-3-20-10-21/h3-4,7-8,10H,5-6,9,11H2,1-2H3.
What are the key properties of dimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 401.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).