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

C20H21N3O4 — CID 168646596

IUPACdimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate
SMILESCCCn1cnc2cc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)ccc21
InChIInChI=1S/C20H21N3O4/c1-4-10-22-13-21-16-12-14(8-9-17(16)22)23-11-6-5-7-15(19(24)26-2)18(23)20(25)27-3/h5-9,11-13H,4,10H2,1-3H3
InChIKeyBGDYKHNFIMMKEV-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.94
Rot. Bonds5

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

dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate (PubChem CID 168646596) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate
PubChem CID168646596
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namedimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate
SMILESCCCn1cnc2cc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)ccc21
InChIInChI=1S/C20H21N3O4/c1-4-10-22-13-21-16-12-14(8-9-17(16)22)23-11-6-5-7-15(19(24)26-2)18(23)20(25)27-3/h5-9,11-13H,4,10H2,1-3H3
InChIKeyBGDYKHNFIMMKEV-UHFFFAOYSA-N
XLogP2.94
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-(1-propylbenzimidazol-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-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168648221
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648756
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218
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-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate
CID 168648616
dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
CID 168648446
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate (CID 168646596) is dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate is CCCn1cnc2cc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)ccc21.
What is the InChIKey of dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate?
The InChIKey is BGDYKHNFIMMKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-4-10-22-13-21-16-12-14(8-9-17(16)22)23-11-6-5-7-15(19(24)26-2)18(23)20(25)27-3/h5-9,11-13H,4,10H2,1-3H3.
What are the key properties of dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).