dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate

C16H13F2NO4 — CID 168650547

IUPACdimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(F)c2)C=CC=C1
InChIInChI=1S/C16H13F2NO4/c1-22-15(20)13-5-3-4-6-19(14(13)16(21)23-2)12-8-10(17)7-11(18)9-12/h3-9H,1-2H3
InChIKeyLOWDCQWYPPPUNG-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.45
Rot. Bonds3

About dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate (PubChem CID 168650547) has the molecular formula C16H13F2NO4 and a molecular weight of 321.28 g/mol. Its IUPAC name is dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
PubChem CID168650547
Molecular FormulaC16H13F2NO4
Molecular Weight321.28 g/mol
Exact Mass321.08
IUPAC Namedimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(F)c2)C=CC=C1
InChIInChI=1S/C16H13F2NO4/c1-22-15(20)13-5-3-4-6-19(14(13)16(21)23-2)12-8-10(17)7-11(18)9-12/h3-9H,1-2H3
InChIKeyLOWDCQWYPPPUNG-UHFFFAOYSA-N
XLogP2.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate
CID 168649676
dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649692
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-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate (CID 168650547) is dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(F)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate?
The InChIKey is LOWDCQWYPPPUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO4/c1-22-15(20)13-5-3-4-6-19(14(13)16(21)23-2)12-8-10(17)7-11(18)9-12/h3-9H,1-2H3.
What are the key properties of dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate has a molecular weight of 321.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).