dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate

C18H18N2O5 — CID 168646098

IUPACdimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2NC(C)=O)C=CC=C1
InChIInChI=1S/C18H18N2O5/c1-12(21)19-14-9-4-5-10-15(14)20-11-7-6-8-13(17(22)24-2)16(20)18(23)25-3/h4-11H,1-3H3,(H,19,21)
InChIKeyJSCTUEGFCOAYLC-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.13
Rot. Bonds4

About dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate (PubChem CID 168646098) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
PubChem CID168646098
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namedimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2NC(C)=O)C=CC=C1
InChIInChI=1S/C18H18N2O5/c1-12(21)19-14-9-4-5-10-15(14)20-11-7-6-8-13(17(22)24-2)16(20)18(23)25-3/h4-11H,1-3H3,(H,19,21)
InChIKeyJSCTUEGFCOAYLC-UHFFFAOYSA-N
XLogP2.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647009
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate
CID 168650765
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650436
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168646687
dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate
CID 168648057

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate (CID 168646098) is dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2NC(C)=O)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate?
The InChIKey is JSCTUEGFCOAYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12(21)19-14-9-4-5-10-15(14)20-11-7-6-8-13(17(22)24-2)16(20)18(23)25-3/h4-11H,1-3H3,(H,19,21).
What are the key properties of dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate has a molecular weight of 342.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).