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

C18H17NO5 — CID 168601435

IUPACdimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(C)=O)C=CC=C1
InChIInChI=1S/C18H17NO5/c1-12(20)13-8-4-5-10-15(13)19-11-7-6-9-14(17(21)23-2)16(19)18(22)24-3/h4-11H,1-3H3
InChIKeyXIHMXVFSTFVSMP-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.38
Rot. Bonds4

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

dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168601435) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
PubChem CID168601435
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namedimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(C)=O)C=CC=C1
InChIInChI=1S/C18H17NO5/c1-12(20)13-8-4-5-10-15(13)19-11-7-6-9-14(17(21)23-2)16(19)18(22)24-3/h4-11H,1-3H3
InChIKeyXIHMXVFSTFVSMP-UHFFFAOYSA-N
XLogP2.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168646687
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
dimethyl 1-[2-(3,4-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647432
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198
dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate
CID 168650765

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate (CID 168601435) is dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(C)=O)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is XIHMXVFSTFVSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12(20)13-8-4-5-10-15(13)19-11-7-6-9-14(17(21)23-2)16(19)18(22)24-3/h4-11H,1-3H3.
What are the key properties of dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168601435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).