dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate

C19H19N3O5 — CID 168648685

IUPACdimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(N3CCNC3=O)c2)C=CC=C1
InChIInChI=1S/C19H19N3O5/c1-26-17(23)15-8-3-4-10-21(16(15)18(24)27-2)13-6-5-7-14(12-13)22-11-9-20-19(22)25/h3-8,10,12H,9,11H2,1-2H3,(H,20,25)
InChIKeyUIPCUIOGQKVSLR-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.71
Rot. Bonds4

About dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648685) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648685
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namedimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(N3CCNC3=O)c2)C=CC=C1
InChIInChI=1S/C19H19N3O5/c1-26-17(23)15-8-3-4-10-21(16(15)18(24)27-2)13-6-5-7-14(12-13)22-11-9-20-19(22)25/h3-8,10,12H,9,11H2,1-2H3,(H,20,25)
InChIKeyUIPCUIOGQKVSLR-UHFFFAOYSA-N
XLogP1.71
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate (CID 168648685) is dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(N3CCNC3=O)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is UIPCUIOGQKVSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-26-17(23)15-8-3-4-10-21(16(15)18(24)27-2)13-6-5-7-14(12-13)22-11-9-20-19(22)25/h3-8,10,12H,9,11H2,1-2H3,(H,20,25).
What are the key properties of dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 369.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).