(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C23H27BClN5O2 — CID 70979758

IUPAC(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(B3OC(C)(C)C(C)(C)O3)cc1N(c1ccc(Cl)cn1)C[C@H]2C
InChIInChI=1S/C23H27BClN5O2/c1-14-13-29(20-10-8-17(25)12-26-20)19-11-16(24-31-22(3,4)23(5,6)32-24)7-9-18(19)30-15(2)27-28-21(14)30/h7-12,14H,13H2,1-6H3/t14-/m1/s1
InChIKeyLAKQPQCIHJJREQ-CQSZACIVSA-N
MW451.77 g/mol
LogP4.18
Rot. Bonds2

About (4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979758) has the molecular formula C23H27BClN5O2 and a molecular weight of 451.77 g/mol. Its IUPAC name is (4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70979758
Molecular FormulaC23H27BClN5O2
Molecular Weight451.77 g/mol
Exact Mass451.19
IUPAC Name(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(B3OC(C)(C)C(C)(C)O3)cc1N(c1ccc(Cl)cn1)C[C@H]2C
InChIInChI=1S/C23H27BClN5O2/c1-14-13-29(20-10-8-17(25)12-26-20)19-11-16(24-31-22(3,4)23(5,6)32-24)7-9-18(19)30-15(2)27-28-21(14)30/h7-12,14H,13H2,1-6H3/t14-/m1/s1
InChIKeyLAKQPQCIHJJREQ-CQSZACIVSA-N
XLogP4.18
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of (4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979758) is (4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for (4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for (4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(B3OC(C)(C)C(C)(C)O3)cc1N(c1ccc(Cl)cn1)C[C@H]2C.
What is the InChIKey of (4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is LAKQPQCIHJJREQ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H27BClN5O2/c1-14-13-29(20-10-8-17(25)12-26-20)19-11-16(24-31-22(3,4)23(5,6)32-24)7-9-18(19)30-15(2)27-28-21(14)30/h7-12,14H,13H2,1-6H3/t14-/m1/s1.
What are the key properties of (4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 451.77 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).