dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate

C23H20FNO5 — CID 168648259

IUPACdimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3cccc(F)c3)cc2)C=CC=C1
InChIInChI=1S/C23H20FNO5/c1-28-22(26)20-8-3-4-13-25(21(20)23(27)29-2)18-9-11-19(12-10-18)30-15-16-6-5-7-17(24)14-16/h3-14H,15H2,1-2H3
InChIKeyUQLHJVBZLLZDCV-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.89
Rot. Bonds6

About dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648259) has the molecular formula C23H20FNO5 and a molecular weight of 409.41 g/mol. Its IUPAC name is dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648259
Molecular FormulaC23H20FNO5
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Namedimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3cccc(F)c3)cc2)C=CC=C1
InChIInChI=1S/C23H20FNO5/c1-28-22(26)20-8-3-4-13-25(21(20)23(27)29-2)18-9-11-19(12-10-18)30-15-16-6-5-7-17(24)14-16/h3-14H,15H2,1-2H3
InChIKeyUQLHJVBZLLZDCV-UHFFFAOYSA-N
XLogP3.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168648163
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650147
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168649201
dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648290
dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649080
dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168650275
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
CID 168650550
methyl 3-[4-[(3-fluorophenyl)methoxy]phenoxy]propanoate
CID 69037597
dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168649004

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate (CID 168648259) is dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3cccc(F)c3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is UQLHJVBZLLZDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5/c1-28-22(26)20-8-3-4-13-25(21(20)23(27)29-2)18-9-11-19(12-10-18)30-15-16-6-5-7-17(24)14-16/h3-14H,15H2,1-2H3.
What are the key properties of dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 409.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).