1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine

C17H14BrClN2O2 — CID 118320352

IUPAC1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine
SMILESCOc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NN=C(Cl)C2
InChIInChI=1S/C17H14BrClN2O2/c1-22-14-7-11-8-16(19)20-21-17(13(11)9-15(14)23-2)10-3-5-12(18)6-4-10/h3-7,9H,8H2,1-2H3
InChIKeyAHMXLLWEMJDVHY-UHFFFAOYSA-N
MW393.67 g/mol
LogP4.41
Rot. Bonds3

About 1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine

1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine (PubChem CID 118320352) has the molecular formula C17H14BrClN2O2 and a molecular weight of 393.67 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine
PubChem CID118320352
Molecular FormulaC17H14BrClN2O2
Molecular Weight393.67 g/mol
Exact Mass391.99
IUPAC Name1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine
SMILESCOc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NN=C(Cl)C2
InChIInChI=1S/C17H14BrClN2O2/c1-22-14-7-11-8-16(19)20-21-17(13(11)9-15(14)23-2)10-3-5-12(18)6-4-10/h3-7,9H,8H2,1-2H3
InChIKeyAHMXLLWEMJDVHY-UHFFFAOYSA-N
XLogP4.41
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine?
The IUPAC name of 1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine (CID 118320352) is 1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine.
What is the SMILES notation for 1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine?
The canonical SMILES for 1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine is COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NN=C(Cl)C2.
What is the InChIKey of 1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine?
The InChIKey is AHMXLLWEMJDVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O2/c1-22-14-7-11-8-16(19)20-21-17(13(11)9-15(14)23-2)10-3-5-12(18)6-4-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine?
1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine has a molecular weight of 393.67 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-chloro-7,8-dimethoxy-5H-2,3-benzodiazepine is sourced from PubChem (CID 118320352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).