dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate

C22H23NO7 — CID 168648295

IUPACdimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate
SMILESCCCC(=O)c1cc2c(cc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC)OCCO2
InChIInChI=1S/C22H23NO7/c1-4-7-17(24)15-12-18-19(30-11-10-29-18)13-16(15)23-9-6-5-8-14(21(25)27-2)20(23)22(26)28-3/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3
InChIKeyAOICFYTYZGWKLK-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.93
Rot. Bonds6

About dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate

dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate (PubChem CID 168648295) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate
PubChem CID168648295
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namedimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate
SMILESCCCC(=O)c1cc2c(cc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC)OCCO2
InChIInChI=1S/C22H23NO7/c1-4-7-17(24)15-12-18-19(30-11-10-29-18)13-16(15)23-9-6-5-8-14(21(25)27-2)20(23)22(26)28-3/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3
InChIKeyAOICFYTYZGWKLK-UHFFFAOYSA-N
XLogP2.93
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 1-(7-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate
CID 168646904
dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate
CID 168647731
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 168513808
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168650524
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402
dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646039
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646922
dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate
CID 168646190

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate (CID 168648295) is dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate is CCCC(=O)c1cc2c(cc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC)OCCO2.
What is the InChIKey of dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate?
The InChIKey is AOICFYTYZGWKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-4-7-17(24)15-12-18-19(30-11-10-29-18)13-16(15)23-9-6-5-8-14(21(25)27-2)20(23)22(26)28-3/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3.
What are the key properties of dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).