dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate

C19H19NO6 — CID 168647198

IUPACdimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(C)=O)ccc2OC)C=CC=C1
InChIInChI=1S/C19H19NO6/c1-12(21)13-8-9-16(24-2)15(11-13)20-10-6-5-7-14(18(22)25-3)17(20)19(23)26-4/h5-11H,1-4H3
InChIKeyMXARATXZRKSBPB-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.39
Rot. Bonds5

About dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168647198) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168647198
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namedimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(C)=O)ccc2OC)C=CC=C1
InChIInChI=1S/C19H19NO6/c1-12(21)13-8-9-16(24-2)15(11-13)20-10-6-5-7-14(18(22)25-3)17(20)19(23)26-4/h5-11H,1-4H3
InChIKeyMXARATXZRKSBPB-UHFFFAOYSA-N
XLogP2.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650436
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid
CID 168647970
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-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate
CID 168646738
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-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[2-chloro-5-(4-methylbenzoyl)phenyl]azepine-2,3-dicarboxylate
CID 168650478

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate (CID 168647198) is dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(C)=O)ccc2OC)C=CC=C1.
What is the InChIKey of dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is MXARATXZRKSBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12(21)13-8-9-16(24-2)15(11-13)20-10-6-5-7-14(18(22)25-3)17(20)19(23)26-4/h5-11H,1-4H3.
What are the key properties of dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate has a molecular weight of 357.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).