1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C15H16BrN3 — CID 115741374

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESBrc1ccc(CN2CCNCc3ccccc32)nc1
InChIInChI=1S/C15H16BrN3/c16-13-5-6-14(18-10-13)11-19-8-7-17-9-12-3-1-2-4-15(12)19/h1-6,10,17H,7-9,11H2
InChIKeyQICOUWNQJWZMCB-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.95
Rot. Bonds2

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

1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 115741374) has the molecular formula C15H16BrN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID115741374
Molecular FormulaC15H16BrN3
Molecular Weight318.22 g/mol
Exact Mass317.05
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESBrc1ccc(CN2CCNCc3ccccc32)nc1
InChIInChI=1S/C15H16BrN3/c16-13-5-6-14(18-10-13)11-19-8-7-17-9-12-3-1-2-4-15(12)19/h1-6,10,17H,7-9,11H2
InChIKeyQICOUWNQJWZMCB-UHFFFAOYSA-N
XLogP2.95
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 115741374) is 1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is Brc1ccc(CN2CCNCc3ccccc32)nc1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is QICOUWNQJWZMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3/c16-13-5-6-14(18-10-13)11-19-8-7-17-9-12-3-1-2-4-15(12)19/h1-6,10,17H,7-9,11H2.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 318.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 115741374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).