dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate

C23H21NO7 — CID 168649308

IUPACdimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(C(C)=O)o3)c(OC)c2)C=CC=C1
InChIInChI=1S/C23H21NO7/c1-14(25)18-10-11-19(31-18)16-9-8-15(13-20(16)28-2)24-12-6-5-7-17(22(26)29-3)21(24)23(27)30-4/h5-13H,1-4H3
InChIKeyRMGKFEWDQGFFSZ-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.65
Rot. Bonds6

About dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate (PubChem CID 168649308) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate
PubChem CID168649308
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Namedimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(C(C)=O)o3)c(OC)c2)C=CC=C1
InChIInChI=1S/C23H21NO7/c1-14(25)18-10-11-19(31-18)16-9-8-15(13-20(16)28-2)24-12-6-5-7-17(22(26)29-3)21(24)23(27)30-4/h5-13H,1-4H3
InChIKeyRMGKFEWDQGFFSZ-UHFFFAOYSA-N
XLogP3.65
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649844
dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650567
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
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-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate (CID 168649308) is dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(C(C)=O)o3)c(OC)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate?
The InChIKey is RMGKFEWDQGFFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-14(25)18-10-11-19(31-18)16-9-8-15(13-20(16)28-2)24-12-6-5-7-17(22(26)29-3)21(24)23(27)30-4/h5-13H,1-4H3.
What are the key properties of dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate has a molecular weight of 423.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).