(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C17H15BrN6O2 — CID 70979064

IUPAC(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1ccc([N+](=O)[O-])nc1)C[C@H]2C
InChIInChI=1S/C17H15BrN6O2/c1-10-9-22(13-4-6-16(19-8-13)24(25)26)15-7-12(18)3-5-14(15)23-11(2)20-21-17(10)23/h3-8,10H,9H2,1-2H3/t10-/m1/s1
InChIKeyLEWPAIHEFVBZCB-SNVBAGLBSA-N
MW415.25 g/mol
LogP3.90
Rot. Bonds2

About (4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979064) has the molecular formula C17H15BrN6O2 and a molecular weight of 415.25 g/mol. Its IUPAC name is (4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70979064
Molecular FormulaC17H15BrN6O2
Molecular Weight415.25 g/mol
Exact Mass414.04
IUPAC Name(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1ccc([N+](=O)[O-])nc1)C[C@H]2C
InChIInChI=1S/C17H15BrN6O2/c1-10-9-22(13-4-6-16(19-8-13)24(25)26)15-7-12(18)3-5-14(15)23-11(2)20-21-17(10)23/h3-8,10H,9H2,1-2H3/t10-/m1/s1
InChIKeyLEWPAIHEFVBZCB-SNVBAGLBSA-N
XLogP3.90
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of (4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979064) is (4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for (4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for (4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc([N+](=O)[O-])nc1)C[C@H]2C.
What is the InChIKey of (4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is LEWPAIHEFVBZCB-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15BrN6O2/c1-10-9-22(13-4-6-16(19-8-13)24(25)26)15-7-12(18)3-5-14(15)23-11(2)20-21-17(10)23/h3-8,10H,9H2,1-2H3/t10-/m1/s1.
What are the key properties of (4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 415.25 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).