dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate

C21H21NO8 — CID 168647731

IUPACdimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate
SMILESCCOC(=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c2c1OCCO2
InChIInChI=1S/C21H21NO8/c1-4-28-20(24)14-8-9-15(18-17(14)29-11-12-30-18)22-10-6-5-7-13(19(23)26-2)16(22)21(25)27-3/h5-10H,4,11-12H2,1-3H3
InChIKeyNVJHLDHVTUURPV-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.12
Rot. Bonds5

About dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate

dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate (PubChem CID 168647731) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate
PubChem CID168647731
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Namedimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate
SMILESCCOC(=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c2c1OCCO2
InChIInChI=1S/C21H21NO8/c1-4-28-20(24)14-8-9-15(18-17(14)29-11-12-30-18)22-10-6-5-7-13(19(23)26-2)16(22)21(25)27-3/h5-10H,4,11-12H2,1-3H3
InChIKeyNVJHLDHVTUURPV-UHFFFAOYSA-N
XLogP2.12
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate
CID 168648295
dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168649886
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate
CID 168649975
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
CID 168646570
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646922
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646984
methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate
CID 168547442

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate (CID 168647731) is dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate is CCOC(=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c2c1OCCO2.
What is the InChIKey of dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate?
The InChIKey is NVJHLDHVTUURPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO8/c1-4-28-20(24)14-8-9-15(18-17(14)29-11-12-30-18)22-10-6-5-7-13(19(23)26-2)16(22)21(25)27-3/h5-10H,4,11-12H2,1-3H3.
What are the key properties of dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate has a molecular weight of 415.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).