dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate

C19H19N3O5 — CID 168646898

IUPACdimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nc(C(C)O)[nH]c3c2)C=CC=C1
InChIInChI=1S/C19H19N3O5/c1-11(23)17-20-14-8-7-12(10-15(14)21-17)22-9-5-4-6-13(18(24)26-2)16(22)19(25)27-3/h4-11,23H,1-3H3,(H,20,21)
InChIKeyAOMMEDNETZYSIV-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.11
Rot. Bonds4

About dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate (PubChem CID 168646898) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
PubChem CID168646898
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namedimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nc(C(C)O)[nH]c3c2)C=CC=C1
InChIInChI=1S/C19H19N3O5/c1-11(23)17-20-14-8-7-12(10-15(14)21-17)22-9-5-4-6-13(18(24)26-2)16(22)19(25)27-3/h4-11,23H,1-3H3,(H,20,21)
InChIKeyAOMMEDNETZYSIV-UHFFFAOYSA-N
XLogP2.11
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
CID 168649280
dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
CID 168648446
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate
CID 168647656
dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168649817
dimethyl 1-(4-chloro-3-propan-2-yloxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646843
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168646676
dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648395
dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168648221
dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate
CID 168648616

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate (CID 168646898) is dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3nc(C(C)O)[nH]c3c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate?
The InChIKey is AOMMEDNETZYSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-11(23)17-20-14-8-7-12(10-15(14)21-17)22-9-5-4-6-13(18(24)26-2)16(22)19(25)27-3/h4-11,23H,1-3H3,(H,20,21).
What are the key properties of dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate has a molecular weight of 369.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).