dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate

C21H23N3O5 — CID 168648221

IUPACdimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
SMILESCCn1c(=O)n(CC)c2cc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)ccc21
InChIInChI=1S/C21H23N3O5/c1-5-22-16-11-10-14(13-17(16)23(6-2)21(22)27)24-12-8-7-9-15(19(25)28-3)18(24)20(26)29-4/h7-13H,5-6H2,1-4H3
InChIKeyGOJJUATTZXZGCR-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.33
Rot. Bonds5

About dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate

dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate (PubChem CID 168648221) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
PubChem CID168648221
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namedimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
SMILESCCn1c(=O)n(CC)c2cc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)ccc21
InChIInChI=1S/C21H23N3O5/c1-5-22-16-11-10-14(13-17(16)23(6-2)21(22)27)24-12-8-7-9-15(19(25)28-3)18(24)20(26)29-4/h7-13H,5-6H2,1-4H3
InChIKeyGOJJUATTZXZGCR-UHFFFAOYSA-N
XLogP2.33
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168646596
dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate
CID 168648616
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate (CID 168648221) is dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate is CCn1c(=O)n(CC)c2cc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)ccc21.
What is the InChIKey of dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate?
The InChIKey is GOJJUATTZXZGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-5-22-16-11-10-14(13-17(16)23(6-2)21(22)27)24-12-8-7-9-15(19(25)28-3)18(24)20(26)29-4/h7-13H,5-6H2,1-4H3.
What are the key properties of dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).