1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole

C30H30BBrN4O3 — CID 159298300

IUPAC1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole
SMILESBrc1ccc2c(-c3ccncc3)n[nH]c2c1.CC1(C)OB(c2ccc(=O)n(Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H22BNO3.C12H8BrN3/c1-17(2)18(3,4)23-19(22-17)15-10-11-16(21)20(13-15)12-14-8-6-5-7-9-14;13-9-1-2-10-11(7-9)15-16-12(10)8-3-5-14-6-4-8/h5-11,13H,12H2,1-4H3;1-7H,(H,15,16)
InChIKeyLAZUOXXWBBQDSM-UHFFFAOYSA-N
MW585.31 g/mol
LogP5.58
Rot. Bonds4

About 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole

1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole (PubChem CID 159298300) has the molecular formula C30H30BBrN4O3 and a molecular weight of 585.31 g/mol. Its IUPAC name is 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Name1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole
PubChem CID159298300
Molecular FormulaC30H30BBrN4O3
Molecular Weight585.31 g/mol
Exact Mass584.16
IUPAC Name1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole
SMILESBrc1ccc2c(-c3ccncc3)n[nH]c2c1.CC1(C)OB(c2ccc(=O)n(Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H22BNO3.C12H8BrN3/c1-17(2)18(3,4)23-19(22-17)15-10-11-16(21)20(13-15)12-14-8-6-5-7-9-14;13-9-1-2-10-11(7-9)15-16-12(10)8-3-5-14-6-4-8/h5-11,13H,12H2,1-4H3;1-7H,(H,15,16)
InChIKeyLAZUOXXWBBQDSM-UHFFFAOYSA-N
XLogP5.58
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.31
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole?
The IUPAC name of 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole (CID 159298300) is 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole.
What is the SMILES notation for 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole?
The canonical SMILES for 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole is Brc1ccc2c(-c3ccncc3)n[nH]c2c1.CC1(C)OB(c2ccc(=O)n(Cc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole?
The InChIKey is LAZUOXXWBBQDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO3.C12H8BrN3/c1-17(2)18(3,4)23-19(22-17)15-10-11-16(21)20(13-15)12-14-8-6-5-7-9-14;13-9-1-2-10-11(7-9)15-16-12(10)8-3-5-14-6-4-8/h5-11,13H,12H2,1-4H3;1-7H,(H,15,16).
What are the key properties of 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole?
1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole has a molecular weight of 585.31 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one;6-bromo-3-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 159298300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).