dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate

C22H23NO5 — CID 168648091

IUPACdimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)CCC3(C)C)C=CC=C1
InChIInChI=1S/C22H23NO5/c1-22(2)11-10-18(24)16-13-14(8-9-17(16)22)23-12-6-5-7-15(20(25)27-3)19(23)21(26)28-4/h5-9,12-13H,10-11H2,1-4H3
InChIKeyBXPPQAQTDXSNNZ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.43
Rot. Bonds3

About dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate

dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate (PubChem CID 168648091) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate
PubChem CID168648091
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namedimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)CCC3(C)C)C=CC=C1
InChIInChI=1S/C22H23NO5/c1-22(2)11-10-18(24)16-13-14(8-9-17(16)22)23-12-6-5-7-15(20(25)27-3)19(23)21(26)28-4/h5-9,12-13H,10-11H2,1-4H3
InChIKeyBXPPQAQTDXSNNZ-UHFFFAOYSA-N
XLogP3.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate
CID 168650032
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate
CID 168650715
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate
CID 168649537
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168650275
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649844

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate (CID 168648091) is dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)CCC3(C)C)C=CC=C1.
What is the InChIKey of dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate?
The InChIKey is BXPPQAQTDXSNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-22(2)11-10-18(24)16-13-14(8-9-17(16)22)23-12-6-5-7-15(20(25)27-3)19(23)21(26)28-4/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).