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

C15H16BrN3 — CID 79718724

IUPAC1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cc(Br)cnc1N1CCNCc2ccccc21
InChIInChI=1S/C15H16BrN3/c1-11-8-13(16)10-18-15(11)19-7-6-17-9-12-4-2-3-5-14(12)19/h2-5,8,10,17H,6-7,9H2,1H3
InChIKeyOELYTOCRJUVNFR-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.39
Rot. Bonds1

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

1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79718724) has the molecular formula C15H16BrN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79718724
Molecular FormulaC15H16BrN3
Molecular Weight318.22 g/mol
Exact Mass317.05
IUPAC Name1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cc(Br)cnc1N1CCNCc2ccccc21
InChIInChI=1S/C15H16BrN3/c1-11-8-13(16)10-18-15(11)19-7-6-17-9-12-4-2-3-5-14(12)19/h2-5,8,10,17H,6-7,9H2,1H3
InChIKeyOELYTOCRJUVNFR-UHFFFAOYSA-N
XLogP3.39
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.39
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-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79718724) is 1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1cc(Br)cnc1N1CCNCc2ccccc21.
What is the InChIKey of 1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is OELYTOCRJUVNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3/c1-11-8-13(16)10-18-15(11)19-7-6-17-9-12-4-2-3-5-14(12)19/h2-5,8,10,17H,6-7,9H2,1H3.
What are the key properties of 1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 318.22 g/mol, XLogP of 3.39, 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-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79718724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).