dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate

C18H17F2NO6 — CID 168649844

IUPACdimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(OC(F)F)c2)C=CC=C1
InChIInChI=1S/C18H17F2NO6/c1-24-13-8-7-11(10-14(13)27-18(19)20)21-9-5-4-6-12(16(22)25-2)15(21)17(23)26-3/h4-10,18H,1-3H3
InChIKeyYHZRFOOJRYEMKD-UHFFFAOYSA-N
MW381.33 g/mol
LogP2.79
Rot. Bonds6

About dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate (PubChem CID 168649844) has the molecular formula C18H17F2NO6 and a molecular weight of 381.33 g/mol. Its IUPAC name is dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate
PubChem CID168649844
Molecular FormulaC18H17F2NO6
Molecular Weight381.33 g/mol
Exact Mass381.10
IUPAC Namedimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(OC(F)F)c2)C=CC=C1
InChIInChI=1S/C18H17F2NO6/c1-24-13-8-7-11(10-14(13)27-18(19)20)21-9-5-4-6-12(16(22)25-2)15(21)17(23)26-3/h4-10,18H,1-3H3
InChIKeyYHZRFOOJRYEMKD-UHFFFAOYSA-N
XLogP2.79
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647270
dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649308
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate (CID 168649844) is dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(OC(F)F)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate?
The InChIKey is YHZRFOOJRYEMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO6/c1-24-13-8-7-11(10-14(13)27-18(19)20)21-9-5-4-6-12(16(22)25-2)15(21)17(23)26-3/h4-10,18H,1-3H3.
What are the key properties of dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate has a molecular weight of 381.33 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).