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

C22H17F2NO4 — CID 168650129

IUPACdimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2-c2cc(F)cc(F)c2)C=CC=C1
InChIInChI=1S/C22H17F2NO4/c1-28-21(26)18-8-5-6-10-25(20(18)22(27)29-2)19-9-4-3-7-17(19)14-11-15(23)13-16(24)12-14/h3-13H,1-2H3
InChIKeyPQROHPYEUXHZFP-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.12
Rot. Bonds4

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

dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168650129) has the molecular formula C22H17F2NO4 and a molecular weight of 397.38 g/mol. Its IUPAC name is dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168650129
Molecular FormulaC22H17F2NO4
Molecular Weight397.38 g/mol
Exact Mass397.11
IUPAC Namedimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2-c2cc(F)cc(F)c2)C=CC=C1
InChIInChI=1S/C22H17F2NO4/c1-28-21(26)18-8-5-6-10-25(20(18)22(27)29-2)19-9-4-3-7-17(19)14-11-15(23)13-16(24)12-14/h3-13H,1-2H3
InChIKeyPQROHPYEUXHZFP-UHFFFAOYSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-[2-(3,4-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647432
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
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
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate
CID 168650765

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate (CID 168650129) is dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2-c2cc(F)cc(F)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is PQROHPYEUXHZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO4/c1-28-21(26)18-8-5-6-10-25(20(18)22(27)29-2)19-9-4-3-7-17(19)14-11-15(23)13-16(24)12-14/h3-13H,1-2H3.
What are the key properties of dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 397.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).