dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate

C22H14F5NO4S — CID 168649676

IUPACdimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Sc3c(F)c(F)c(F)c(F)c3F)cc2)C=CC=C1
InChIInChI=1S/C22H14F5NO4S/c1-31-21(29)13-5-3-4-10-28(19(13)22(30)32-2)11-6-8-12(9-7-11)33-20-17(26)15(24)14(23)16(25)18(20)27/h3-10H,1-2H3
InChIKeyKXYHYLBKPCGMJM-UHFFFAOYSA-N
MW483.41 g/mol
LogP5.02
Rot. Bonds5

About dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate (PubChem CID 168649676) has the molecular formula C22H14F5NO4S and a molecular weight of 483.41 g/mol. Its IUPAC name is dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate
PubChem CID168649676
Molecular FormulaC22H14F5NO4S
Molecular Weight483.41 g/mol
Exact Mass483.06
IUPAC Namedimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Sc3c(F)c(F)c(F)c(F)c3F)cc2)C=CC=C1
InChIInChI=1S/C22H14F5NO4S/c1-31-21(29)13-5-3-4-10-28(19(13)22(30)32-2)11-6-8-12(9-7-11)33-20-17(26)15(24)14(23)16(25)18(20)27/h3-10H,1-2H3
InChIKeyKXYHYLBKPCGMJM-UHFFFAOYSA-N
XLogP5.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-(3,4-difluoro-5-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168647706
dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650567
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168646080
dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168650275
dimethyl 1-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168647391
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate (CID 168649676) is dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Sc3c(F)c(F)c(F)c(F)c3F)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate?
The InChIKey is KXYHYLBKPCGMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5NO4S/c1-31-21(29)13-5-3-4-10-28(19(13)22(30)32-2)11-6-8-12(9-7-11)33-20-17(26)15(24)14(23)16(25)18(20)27/h3-10H,1-2H3.
What are the key properties of dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate has a molecular weight of 483.41 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).