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

C19H19BrN2O2 — CID 118237460

IUPAC1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine
SMILESCCC1=NN=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H19BrN2O2/c1-4-15-9-13-10-17(23-2)18(24-3)11-16(13)19(22-21-15)12-5-7-14(20)8-6-12/h5-8,10-11H,4,9H2,1-3H3
InChIKeyKKJRTKMAMCLHKD-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.63
Rot. Bonds4

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

1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine (PubChem CID 118237460) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine
PubChem CID118237460
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine
SMILESCCC1=NN=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H19BrN2O2/c1-4-15-9-13-10-17(23-2)18(24-3)11-16(13)19(22-21-15)12-5-7-14(20)8-6-12/h5-8,10-11H,4,9H2,1-3H3
InChIKeyKKJRTKMAMCLHKD-UHFFFAOYSA-N
XLogP4.63
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.63
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-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine?
The IUPAC name of 1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine (CID 118237460) is 1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine.
What is the SMILES notation for 1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine?
The canonical SMILES for 1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine is CCC1=NN=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C1.
What is the InChIKey of 1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine?
The InChIKey is KKJRTKMAMCLHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-4-15-9-13-10-17(23-2)18(24-3)11-16(13)19(22-21-15)12-5-7-14(20)8-6-12/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine?
1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine has a molecular weight of 387.28 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine is sourced from PubChem (CID 118237460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).