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

C25H23N3O5 — CID 168648744

IUPACdimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)nc(-c2ccccc2)n3CCO)C=CC=C1
InChIInChI=1S/C25H23N3O5/c1-32-24(30)19-10-6-7-13-27(22(19)25(31)33-2)18-11-12-21-20(16-18)26-23(28(21)14-15-29)17-8-4-3-5-9-17/h3-13,16,29H,14-15H2,1-2H3
InChIKeyAUQVBUDYXANMNU-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.19
Rot. Bonds6

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

dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate (PubChem CID 168648744) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate
PubChem CID168648744
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Namedimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)nc(-c2ccccc2)n3CCO)C=CC=C1
InChIInChI=1S/C25H23N3O5/c1-32-24(30)19-10-6-7-13-27(22(19)25(31)33-2)18-11-12-21-20(16-18)26-23(28(21)14-15-29)17-8-4-3-5-9-17/h3-13,16,29H,14-15H2,1-2H3
InChIKeyAUQVBUDYXANMNU-UHFFFAOYSA-N
XLogP3.19
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate
CID 168648616
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648395
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate
CID 168647839
2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid
CID 168647749
4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid
CID 168646147
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
CID 168646436
dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
CID 168646898
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate (CID 168648744) is dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)nc(-c2ccccc2)n3CCO)C=CC=C1.
What is the InChIKey of dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate?
The InChIKey is AUQVBUDYXANMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-32-24(30)19-10-6-7-13-27(22(19)25(31)33-2)18-11-12-21-20(16-18)26-23(28(21)14-15-29)17-8-4-3-5-9-17/h3-13,16,29H,14-15H2,1-2H3.
What are the key properties of dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate?
dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate has a molecular weight of 445.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).