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

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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).