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

C19H21NO7 — CID 168646719

IUPACdimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)cc2OC)C=CC=C1
InChIInChI=1S/C19H21NO7/c1-23-14-11-16(25-3)15(24-2)10-13(14)20-9-7-6-8-12(18(21)26-4)17(20)19(22)27-5/h6-11H,1-5H3
InChIKeyQBYPLTZKAVIFSD-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.20
Rot. Bonds6

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

dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646719) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168646719
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namedimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)cc2OC)C=CC=C1
InChIInChI=1S/C19H21NO7/c1-23-14-11-16(25-3)15(24-2)10-13(14)20-9-7-6-8-12(18(21)26-4)17(20)19(22)27-5/h6-11H,1-5H3
InChIKeyQBYPLTZKAVIFSD-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-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198
dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650436
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647421
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650567
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate (CID 168646719) is dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OC)c(OC)cc2OC)C=CC=C1.
What is the InChIKey of dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is QBYPLTZKAVIFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-23-14-11-16(25-3)15(24-2)10-13(14)20-9-7-6-8-12(18(21)26-4)17(20)19(22)27-5/h6-11H,1-5H3.
What are the key properties of dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2,4,5-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-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).