7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

C16H16BrClN2 — CID 18422845

IUPAC7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
SMILESClc1ccc(CC2CNc3ccc(Br)cc3CN2)cc1
InChIInChI=1S/C16H16BrClN2/c17-13-3-6-16-12(8-13)9-19-15(10-20-16)7-11-1-4-14(18)5-2-11/h1-6,8,15,19-20H,7,9-10H2
InChIKeyRVCNHDFSISRCJJ-UHFFFAOYSA-N
MW351.68 g/mol
LogP4.23
Rot. Bonds2

About 7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine (PubChem CID 18422845) has the molecular formula C16H16BrClN2 and a molecular weight of 351.68 g/mol. Its IUPAC name is 7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
PubChem CID18422845
Molecular FormulaC16H16BrClN2
Molecular Weight351.68 g/mol
Exact Mass350.02
IUPAC Name7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
SMILESClc1ccc(CC2CNc3ccc(Br)cc3CN2)cc1
InChIInChI=1S/C16H16BrClN2/c17-13-3-6-16-12(8-13)9-19-15(10-20-16)7-11-1-4-14(18)5-2-11/h1-6,8,15,19-20H,7,9-10H2
InChIKeyRVCNHDFSISRCJJ-UHFFFAOYSA-N
XLogP4.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.68
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The IUPAC name of 7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine (CID 18422845) is 7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine is Clc1ccc(CC2CNc3ccc(Br)cc3CN2)cc1.
What is the InChIKey of 7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The InChIKey is RVCNHDFSISRCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2/c17-13-3-6-16-12(8-13)9-19-15(10-20-16)7-11-1-4-14(18)5-2-11/h1-6,8,15,19-20H,7,9-10H2.
What are the key properties of 7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine has a molecular weight of 351.68 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 18422845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).