dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate

C19H21NO7 — CID 168600990

IUPACdimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)c(OC)c2)C=CC=C1
InChIInChI=1S/C19H21NO7/c1-23-14-10-12(11-15(24-2)17(14)25-3)20-9-7-6-8-13(18(21)26-4)16(20)19(22)27-5/h6-11H,1-5H3
InChIKeyZYYXTPHTBUYHLP-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.20
Rot. Bonds6

About dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168600990) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168600990
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namedimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)c(OC)c2)C=CC=C1
InChIInChI=1S/C19H21NO7/c1-23-14-10-12(11-15(24-2)17(14)25-3)20-9-7-6-8-13(18(21)26-4)16(20)19(22)27-5/h6-11H,1-5H3
InChIKeyZYYXTPHTBUYHLP-UHFFFAOYSA-N
XLogP2.20
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650567
3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
CID 168648913
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649844
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-(3,4-difluoro-5-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168647706
dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649308
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate (CID 168600990) is dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)c(OC)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is ZYYXTPHTBUYHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-23-14-10-12(11-15(24-2)17(14)25-3)20-9-7-6-8-13(18(21)26-4)16(20)19(22)27-5/h6-11H,1-5H3.
What are the key properties of dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168600990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).