1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C14H13BrClN3 — CID 103582761

IUPAC1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESClc1cc(Br)cnc1N1CCNCc2ccccc21
InChIInChI=1S/C14H13BrClN3/c15-11-7-12(16)14(18-9-11)19-6-5-17-8-10-3-1-2-4-13(10)19/h1-4,7,9,17H,5-6,8H2
InChIKeyBHYQROXOOPBHSQ-UHFFFAOYSA-N
MW338.64 g/mol
LogP3.74
Rot. Bonds1

About 1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 103582761) has the molecular formula C14H13BrClN3 and a molecular weight of 338.64 g/mol. Its IUPAC name is 1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID103582761
Molecular FormulaC14H13BrClN3
Molecular Weight338.64 g/mol
Exact Mass337.00
IUPAC Name1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESClc1cc(Br)cnc1N1CCNCc2ccccc21
InChIInChI=1S/C14H13BrClN3/c15-11-7-12(16)14(18-9-11)19-6-5-17-8-10-3-1-2-4-13(10)19/h1-4,7,9,17H,5-6,8H2
InChIKeyBHYQROXOOPBHSQ-UHFFFAOYSA-N
XLogP3.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 103582761) is 1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is Clc1cc(Br)cnc1N1CCNCc2ccccc21.
What is the InChIKey of 1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is BHYQROXOOPBHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3/c15-11-7-12(16)14(18-9-11)19-6-5-17-8-10-3-1-2-4-13(10)19/h1-4,7,9,17H,5-6,8H2.
What are the key properties of 1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 338.64 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 103582761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).