dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate

C19H19N3O5 — CID 168646538

IUPACdimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)c(C)cc3[nH]c(=O)[nH]c23)C=CC=C1
InChIInChI=1S/C19H19N3O5/c1-10-9-13-14(21-19(25)20-13)15(11(10)2)22-8-6-5-7-12(17(23)26-3)16(22)18(24)27-4/h5-9H,1-4H3,(H2,20,21,25)
InChIKeyQJKGPTILUFFGEI-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.96
Rot. Bonds3

About dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate

dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate (PubChem CID 168646538) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate
PubChem CID168646538
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namedimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)c(C)cc3[nH]c(=O)[nH]c23)C=CC=C1
InChIInChI=1S/C19H19N3O5/c1-10-9-13-14(21-19(25)20-13)15(11(10)2)22-8-6-5-7-12(17(23)26-3)16(22)18(24)27-4/h5-9H,1-4H3,(H2,20,21,25)
InChIKeyQJKGPTILUFFGEI-UHFFFAOYSA-N
XLogP1.96
TPSA104.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
CID 168648723
dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632019
dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646275
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649685
dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate
CID 168650059
dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168646515
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646039
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid
CID 168650334
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate (CID 168646538) is dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C)c(C)cc3[nH]c(=O)[nH]c23)C=CC=C1.
What is the InChIKey of dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate?
The InChIKey is QJKGPTILUFFGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-10-9-13-14(21-19(25)20-13)15(11(10)2)22-8-6-5-7-12(17(23)26-3)16(22)18(24)27-4/h5-9H,1-4H3,(H2,20,21,25).
What are the key properties of dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate has a molecular weight of 369.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).