1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

C20H19BrN2O2 — CID 54425390

IUPAC1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
SMILESCOc1cc2c(cc1OC)C(C=Cc1ccccc1Br)=NN=C(C)C2
InChIInChI=1S/C20H19BrN2O2/c1-13-10-15-11-19(24-2)20(25-3)12-16(15)18(23-22-13)9-8-14-6-4-5-7-17(14)21/h4-9,11-12H,10H2,1-3H3
InChIKeyWDSHMXSHWFMUCK-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.90
Rot. Bonds4

About 1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine (PubChem CID 54425390) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
PubChem CID54425390
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
SMILESCOc1cc2c(cc1OC)C(C=Cc1ccccc1Br)=NN=C(C)C2
InChIInChI=1S/C20H19BrN2O2/c1-13-10-15-11-19(24-2)20(25-3)12-16(15)18(23-22-13)9-8-14-6-4-5-7-17(14)21/h4-9,11-12H,10H2,1-3H3
InChIKeyWDSHMXSHWFMUCK-UHFFFAOYSA-N
XLogP4.90
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine?
The IUPAC name of 1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine (CID 54425390) is 1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine?
The canonical SMILES for 1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine is COc1cc2c(cc1OC)C(C=Cc1ccccc1Br)=NN=C(C)C2.
What is the InChIKey of 1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine?
The InChIKey is WDSHMXSHWFMUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-13-10-15-11-19(24-2)20(25-3)12-16(15)18(23-22-13)9-8-14-6-4-5-7-17(14)21/h4-9,11-12H,10H2,1-3H3.
What are the key properties of 1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine?
1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine has a molecular weight of 399.29 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethenyl]-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine is sourced from PubChem (CID 54425390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).