5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine

C21H20N2O4 — CID 54347453

IUPAC5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
SMILESCOc1cccc(C=CC2=NN=C(C)Cc3cc4c(cc32)OCO4)c1OC
InChIInChI=1S/C21H20N2O4/c1-13-9-15-10-19-20(27-12-26-19)11-16(15)17(23-22-13)8-7-14-5-4-6-18(24-2)21(14)25-3/h4-8,10-11H,9,12H2,1-3H3
InChIKeyUDHGHYNABAFWJI-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.87
Rot. Bonds4

About 5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine

5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine (PubChem CID 54347453) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine.

Molecular Properties

Compound Name5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
PubChem CID54347453
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine
SMILESCOc1cccc(C=CC2=NN=C(C)Cc3cc4c(cc32)OCO4)c1OC
InChIInChI=1S/C21H20N2O4/c1-13-9-15-10-19-20(27-12-26-19)11-16(15)17(23-22-13)8-7-14-5-4-6-18(24-2)21(14)25-3/h4-8,10-11H,9,12H2,1-3H3
InChIKeyUDHGHYNABAFWJI-UHFFFAOYSA-N
XLogP3.87
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The IUPAC name of 5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine (CID 54347453) is 5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine.
What is the SMILES notation for 5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The canonical SMILES for 5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine is COc1cccc(C=CC2=NN=C(C)Cc3cc4c(cc32)OCO4)c1OC.
What is the InChIKey of 5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
The InChIKey is UDHGHYNABAFWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-9-15-10-19-20(27-12-26-19)11-16(15)17(23-22-13)8-7-14-5-4-6-18(24-2)21(14)25-3/h4-8,10-11H,9,12H2,1-3H3.
What are the key properties of 5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine?
5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine has a molecular weight of 364.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine is sourced from PubChem (CID 54347453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).