5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine

C21H23BrN2O — CID 22742303

IUPAC5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCC(C)Oc1ccc(Br)cc1/C=C/C1=NCCN(C)c2ccccc21
InChIInChI=1S/C21H23BrN2O/c1-15(2)25-21-11-9-17(22)14-16(21)8-10-19-18-6-4-5-7-20(18)24(3)13-12-23-19/h4-11,14-15H,12-13H2,1-3H3/b10-8+
InChIKeyHFVBNRYEIMZYLG-CSKARUKUSA-N
MW399.33 g/mol
LogP5.19
Rot. Bonds4

About 5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine

5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 22742303) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is 5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID22742303
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC Name5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCC(C)Oc1ccc(Br)cc1/C=C/C1=NCCN(C)c2ccccc21
InChIInChI=1S/C21H23BrN2O/c1-15(2)25-21-11-9-17(22)14-16(21)8-10-19-18-6-4-5-7-20(18)24(3)13-12-23-19/h4-11,14-15H,12-13H2,1-3H3/b10-8+
InChIKeyHFVBNRYEIMZYLG-CSKARUKUSA-N
XLogP5.19
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine (CID 22742303) is 5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine is CC(C)Oc1ccc(Br)cc1/C=C/C1=NCCN(C)c2ccccc21.
What is the InChIKey of 5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is HFVBNRYEIMZYLG-CSKARUKUSA-N. The full InChI is InChI=1S/C21H23BrN2O/c1-15(2)25-21-11-9-17(22)14-16(21)8-10-19-18-6-4-5-7-20(18)24(3)13-12-23-19/h4-11,14-15H,12-13H2,1-3H3/b10-8+.
What are the key properties of 5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 399.33 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-bromo-2-propan-2-yloxyphenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 22742303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).