dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate

C18H16F3NO5 — CID 168648529

IUPACdimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2OCC(F)F)C=CC=C1
InChIInChI=1S/C18H16F3NO5/c1-25-17(23)12-5-3-4-8-22(16(12)18(24)26-2)13-9-11(19)6-7-14(13)27-10-15(20)21/h3-9,15H,10H2,1-2H3
InChIKeyQWFGCSGVNWGGTI-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.96
Rot. Bonds6

About dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate (PubChem CID 168648529) has the molecular formula C18H16F3NO5 and a molecular weight of 383.32 g/mol. Its IUPAC name is dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate
PubChem CID168648529
Molecular FormulaC18H16F3NO5
Molecular Weight383.32 g/mol
Exact Mass383.10
IUPAC Namedimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2OCC(F)F)C=CC=C1
InChIInChI=1S/C18H16F3NO5/c1-25-17(23)12-5-3-4-8-22(16(12)18(24)26-2)13-9-11(19)6-7-14(13)27-10-15(20)21/h3-9,15H,10H2,1-2H3
InChIKeyQWFGCSGVNWGGTI-UHFFFAOYSA-N
XLogP2.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid
CID 168647970
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-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate
CID 168648424
dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168649201
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate
CID 168650628
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate (CID 168648529) is dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2OCC(F)F)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate?
The InChIKey is QWFGCSGVNWGGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5/c1-25-17(23)12-5-3-4-8-22(16(12)18(24)26-2)13-9-11(19)6-7-14(13)27-10-15(20)21/h3-9,15H,10H2,1-2H3.
What are the key properties of dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate has a molecular weight of 383.32 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).