dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate

C19H18N2O6 — CID 168646897

IUPACdimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c3c(c2)NC(=O)CO3)C=CC=C1
InChIInChI=1S/C19H18N2O6/c1-11-8-12(9-14-17(11)27-10-15(22)20-14)21-7-5-4-6-13(18(23)25-2)16(21)19(24)26-3/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyHHASPZPXLPVBPV-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.82
Rot. Bonds3

About dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate

dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate (PubChem CID 168646897) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate
PubChem CID168646897
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Namedimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c3c(c2)NC(=O)CO3)C=CC=C1
InChIInChI=1S/C19H18N2O6/c1-11-8-12(9-14-17(11)27-10-15(22)20-14)21-7-5-4-6-13(18(23)25-2)16(21)19(24)26-3/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyHHASPZPXLPVBPV-UHFFFAOYSA-N
XLogP1.82
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632378
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
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-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)azepine-2,3-dicarboxylate
CID 168648047
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-(3,4-difluoro-5-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168647706
dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168648293
dimethyl 1-(2-methoxycarbonyl-2,3-dihydro-1H-indol-6-yl)azepine-2,3-dicarboxylate
CID 168649537
dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650567
dimethyl 1-(2-chloro-5-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650561

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate (CID 168646897) is dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C)c3c(c2)NC(=O)CO3)C=CC=C1.
What is the InChIKey of dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate?
The InChIKey is HHASPZPXLPVBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-11-8-12(9-14-17(11)27-10-15(22)20-14)21-7-5-4-6-13(18(23)25-2)16(21)19(24)26-3/h4-9H,10H2,1-3H3,(H,20,22).
What are the key properties of dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate has a molecular weight of 370.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).