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

C17H15F2NO5 — CID 168650567

IUPACdimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)c(F)c(OC)c2)C=CC=C1
InChIInChI=1S/C17H15F2NO5/c1-23-13-9-10(8-12(18)14(13)19)20-7-5-4-6-11(16(21)24-2)15(20)17(22)25-3/h4-9H,1-3H3
InChIKeyNJJVPHIEPDGQMO-UHFFFAOYSA-N
MW351.31 g/mol
LogP2.46
Rot. Bonds4

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

dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168650567) has the molecular formula C17H15F2NO5 and a molecular weight of 351.31 g/mol. Its IUPAC name is dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168650567
Molecular FormulaC17H15F2NO5
Molecular Weight351.31 g/mol
Exact Mass351.09
IUPAC Namedimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)c(F)c(OC)c2)C=CC=C1
InChIInChI=1S/C17H15F2NO5/c1-23-13-9-10(8-12(18)14(13)19)20-7-5-4-6-11(16(21)24-2)15(20)17(22)25-3/h4-9H,1-3H3
InChIKeyNJJVPHIEPDGQMO-UHFFFAOYSA-N
XLogP2.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-(3,4-difluoro-5-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168647706
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
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-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
3-[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
CID 168648913
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649692
dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate
CID 168649676
dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649308

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate (CID 168650567) is dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)c(F)c(OC)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is NJJVPHIEPDGQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5/c1-23-13-9-10(8-12(18)14(13)19)20-7-5-4-6-11(16(21)24-2)15(20)17(22)25-3/h4-9H,1-3H3.
What are the key properties of dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate has a molecular weight of 351.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).