dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate

C22H17ClFNO5 — CID 168649201

IUPACdimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2Oc2cccc(F)c2)C=CC=C1
InChIInChI=1S/C22H17ClFNO5/c1-28-21(26)17-8-3-4-11-25(20(17)22(27)29-2)18-12-14(23)9-10-19(18)30-16-7-5-6-15(24)13-16/h3-13H,1-2H3
InChIKeyZIHZNEYZGSSCSM-UHFFFAOYSA-N
MW429.83 g/mol
LogP4.76
Rot. Bonds5

About dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649201) has the molecular formula C22H17ClFNO5 and a molecular weight of 429.83 g/mol. Its IUPAC name is dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649201
Molecular FormulaC22H17ClFNO5
Molecular Weight429.83 g/mol
Exact Mass429.08
IUPAC Namedimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2Oc2cccc(F)c2)C=CC=C1
InChIInChI=1S/C22H17ClFNO5/c1-28-21(26)17-8-3-4-11-25(20(17)22(27)29-2)18-12-14(23)9-10-19(18)30-16-7-5-6-15(24)13-16/h3-13H,1-2H3
InChIKeyZIHZNEYZGSSCSM-UHFFFAOYSA-N
XLogP4.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
dimethyl 1-[2-(3-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650035
dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648290
dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate
CID 168648529
dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168650211
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168650135
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
CID 168650550
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate
CID 168646749

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate (CID 168649201) is dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2Oc2cccc(F)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is ZIHZNEYZGSSCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO5/c1-28-21(26)17-8-3-4-11-25(20(17)22(27)29-2)18-12-14(23)9-10-19(18)30-16-7-5-6-15(24)13-16/h3-13H,1-2H3.
What are the key properties of dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 429.83 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).