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

C23H19N3O5 — CID 168649280

IUPACdimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nc(-c4cccc(O)c4)[nH]c3c2)C=CC=C1
InChIInChI=1S/C23H19N3O5/c1-30-22(28)17-8-3-4-11-26(20(17)23(29)31-2)15-9-10-18-19(13-15)25-21(24-18)14-6-5-7-16(27)12-14/h3-13,27H,1-2H3,(H,24,25)
InChIKeyDPPCQZSHCTXRNY-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.43
Rot. Bonds4

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

dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate (PubChem CID 168649280) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
PubChem CID168649280
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Namedimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nc(-c4cccc(O)c4)[nH]c3c2)C=CC=C1
InChIInChI=1S/C23H19N3O5/c1-30-22(28)17-8-3-4-11-26(20(17)23(29)31-2)15-9-10-18-19(13-15)25-21(24-18)14-6-5-7-16(27)12-14/h3-13,27H,1-2H3,(H,24,25)
InChIKeyDPPCQZSHCTXRNY-UHFFFAOYSA-N
XLogP3.43
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
CID 168646898
dimethyl 1-[4-(1H-indol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168649817
dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648395
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-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate
CID 168648744
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
CID 168646968
dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646840
dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648685

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate (CID 168649280) is dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3nc(-c4cccc(O)c4)[nH]c3c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate?
The InChIKey is DPPCQZSHCTXRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-30-22(28)17-8-3-4-11-26(20(17)23(29)31-2)15-9-10-18-19(13-15)25-21(24-18)14-6-5-7-16(27)12-14/h3-13,27H,1-2H3,(H,24,25).
What are the key properties of dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate has a molecular weight of 417.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(3-hydroxyphenyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).