dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate

C17H15ClFNO4 — CID 168649886

IUPACdimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C)c2Cl)C=CC=C1
InChIInChI=1S/C17H15ClFNO4/c1-10-12(19)7-8-13(14(10)18)20-9-5-4-6-11(16(21)23-2)15(20)17(22)24-3/h4-9H,1-3H3
InChIKeyULQLKEUIGRTUTR-UHFFFAOYSA-N
MW351.76 g/mol
LogP3.28
Rot. Bonds3

About dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168649886) has the molecular formula C17H15ClFNO4 and a molecular weight of 351.76 g/mol. Its IUPAC name is dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate
PubChem CID168649886
Molecular FormulaC17H15ClFNO4
Molecular Weight351.76 g/mol
Exact Mass351.07
IUPAC Namedimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C)c2Cl)C=CC=C1
InChIInChI=1S/C17H15ClFNO4/c1-10-12(19)7-8-13(14(10)18)20-9-5-4-6-11(16(21)23-2)15(20)17(22)24-3/h4-9H,1-3H3
InChIKeyULQLKEUIGRTUTR-UHFFFAOYSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168650211
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168648819
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
CID 168648723
dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate
CID 168647539
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate (CID 168649886) is dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C)c2Cl)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is ULQLKEUIGRTUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO4/c1-10-12(19)7-8-13(14(10)18)20-9-5-4-6-11(16(21)23-2)15(20)17(22)24-3/h4-9H,1-3H3.
What are the key properties of dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 351.76 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).