dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate

C19H13F5N2O4S — CID 168647342

IUPACdimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(SC(F)(F)C(F)(F)F)c2C#N)C=CC=C1
InChIInChI=1S/C19H13F5N2O4S/c1-29-16(27)11-6-3-4-9-26(15(11)17(28)30-2)13-7-5-8-14(12(13)10-25)31-19(23,24)18(20,21)22/h3-9H,1-2H3
InChIKeyCOZRJXJPHHIUBL-UHFFFAOYSA-N
MW460.38 g/mol
LogP4.30
Rot. Bonds5

About dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647342) has the molecular formula C19H13F5N2O4S and a molecular weight of 460.38 g/mol. Its IUPAC name is dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647342
Molecular FormulaC19H13F5N2O4S
Molecular Weight460.38 g/mol
Exact Mass460.05
IUPAC Namedimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(SC(F)(F)C(F)(F)F)c2C#N)C=CC=C1
InChIInChI=1S/C19H13F5N2O4S/c1-29-16(27)11-6-3-4-9-26(15(11)17(28)30-2)13-7-5-8-14(12(13)10-25)31-19(23,24)18(20,21)22/h3-9H,1-2H3
InChIKeyCOZRJXJPHHIUBL-UHFFFAOYSA-N
XLogP4.30
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate
CID 168647539
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649796
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647270
dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate
CID 168646759
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate (CID 168647342) is dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(SC(F)(F)C(F)(F)F)c2C#N)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is COZRJXJPHHIUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2O4S/c1-29-16(27)11-6-3-4-9-26(15(11)17(28)30-2)13-7-5-8-14(12(13)10-25)31-19(23,24)18(20,21)22/h3-9H,1-2H3.
What are the key properties of dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 460.38 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).