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

C18H19NO6 — CID 168648284

IUPACdimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOCOc1cccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C18H19NO6/c1-22-12-25-14-8-6-7-13(11-14)19-10-5-4-9-15(17(20)23-2)16(19)18(21)24-3/h4-11H,12H2,1-3H3
InChIKeyWTPURQUFHZYLIS-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.16
Rot. Bonds6

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

dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648284) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648284
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namedimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOCOc1cccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C18H19NO6/c1-22-12-25-14-8-6-7-13(11-14)19-10-5-4-9-15(17(20)23-2)16(19)18(21)24-3/h4-11H,12H2,1-3H3
InChIKeyWTPURQUFHZYLIS-UHFFFAOYSA-N
XLogP2.16
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646563
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647270
dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168648163
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
dimethyl 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]azepine-2,3-dicarboxylate
CID 168648109
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168648293
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
CID 168646436
dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649080

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate (CID 168648284) is dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate is COCOc1cccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c1.
What is the InChIKey of dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is WTPURQUFHZYLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-22-12-25-14-8-6-7-13(11-14)19-10-5-4-9-15(17(20)23-2)16(19)18(21)24-3/h4-11H,12H2,1-3H3.
What are the key properties of dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).