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

C21H19N3O6 — CID 168646904

IUPACdimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2-n2ccnc2)OCCO3)C=CC=C1
InChIInChI=1S/C21H19N3O6/c1-27-20(25)14-5-3-4-7-24(19(14)21(26)28-2)16-12-18-17(29-9-10-30-18)11-15(16)23-8-6-22-13-23/h3-8,11-13H,9-10H2,1-2H3
InChIKeySPWINXSCUGKGHW-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.13
Rot. Bonds4

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

dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate (PubChem CID 168646904) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate
PubChem CID168646904
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Namedimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2-n2ccnc2)OCCO3)C=CC=C1
InChIInChI=1S/C21H19N3O6/c1-27-20(25)14-5-3-4-7-24(19(14)21(26)28-2)16-12-18-17(29-9-10-30-18)11-15(16)23-8-6-22-13-23/h3-8,11-13H,9-10H2,1-2H3
InChIKeySPWINXSCUGKGHW-UHFFFAOYSA-N
XLogP2.13
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate (CID 168646904) is dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2-n2ccnc2)OCCO3)C=CC=C1.
What is the InChIKey of dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate?
The InChIKey is SPWINXSCUGKGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-27-20(25)14-5-3-4-7-24(19(14)21(26)28-2)16-12-18-17(29-9-10-30-18)11-15(16)23-8-6-22-13-23/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate has a molecular weight of 409.40 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).