dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate

C23H20FNO4 — CID 168647338

IUPACdimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccc(C)c(F)c3)c2)C=CC=C1
InChIInChI=1S/C23H20FNO4/c1-15-10-11-17(14-20(15)24)16-7-6-8-18(13-16)25-12-5-4-9-19(22(26)28-2)21(25)23(27)29-3/h4-14H,1-3H3
InChIKeyXTUQYAVKFNZQSH-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.29
Rot. Bonds4

About dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647338) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647338
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Namedimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccc(C)c(F)c3)c2)C=CC=C1
InChIInChI=1S/C23H20FNO4/c1-15-10-11-17(14-20(15)24)16-7-6-8-18(13-16)25-12-5-4-9-19(22(26)28-2)21(25)23(27)29-3/h4-14H,1-3H3
InChIKeyXTUQYAVKFNZQSH-UHFFFAOYSA-N
XLogP4.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate
CID 168648812
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646563
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647270
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
dimethyl 1-[2-(3,4-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647432
dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
CID 168646657

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate (CID 168647338) is dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3ccc(C)c(F)c3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is XTUQYAVKFNZQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4/c1-15-10-11-17(14-20(15)24)16-7-6-8-18(13-16)25-12-5-4-9-19(22(26)28-2)21(25)23(27)29-3/h4-14H,1-3H3.
What are the key properties of dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 393.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).