1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid

C50H51BBrFN2O8 — CID 157417133

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid (PubChem CID 157417133) has the molecular formula C50H51BBrFN2O8 and a molecular weight of 918.68 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid
• PubChem CID: 157417133
• Molecular Formula: C50H51BBrFN2O8
• Molecular Weight: 918.68 g/mol
• Exact Mass: 917.30
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid
• SMILES: C.Cc1ncc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccccc1.Cc1ncc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1Br.OB(O)c1ccccc1.[2H]CF
• InChI: InChI=1S/C24H21NO3.C18H16BrNO3.C6H7BO2.CH3F.CH4/c1-16-20(18-5-3-2-4-6-18)11-17(14-25-16)12-23(26)24(9-10-24)19-7-8-21-22(13-19)28-15-27-21;1-11-14(19)6-12(9-20-11)7-17(21)18(4-5-18)13-2-3-15-16(8-13)23-10-22-15;8-7(9)6-4-2-1-3-5-6;1-2;/h2-8,11,13-14H,9-10,12,15H2,1H3;2-3,6,8-9H,4-5,7,10H2,1H3;1-5,8-9H;1H3;1H4/i;;;1D
• InChIKey: BOZGBTFMPLLVEC-JLMMQWLNSA-N
• XLogP: 8.94
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.68
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid (CID 157417133) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid is C.Cc1ncc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccccc1.Cc1ncc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1Br.OB(O)c1ccccc1.[2H]CF.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid?

The InChIKey is BOZGBTFMPLLVEC-JLMMQWLNSA-N. The full InChI is InChI=1S/C24H21NO3.C18H16BrNO3.C6H7BO2.CH3F.CH4/c1-16-20(18-5-3-2-4-6-18)11-17(14-25-16)12-23(26)24(9-10-24)19-7-8-21-22(13-19)28-15-27-21;1-11-14(19)6-12(9-20-11)7-17(21)18(4-5-18)13-2-3-15-16(8-13)23-10-22-15;8-7(9)6-4-2-1-3-5-6;1-2;/h2-8,11,13-14H,9-10,12,15H2,1H3;2-3,6,8-9H,4-5,7,10H2,1H3;1-5,8-9H;1H3;1H4/i;;;1D;.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid has a molecular weight of 918.68 g/mol, XLogP of 8.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-bromo-6-methyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-3-pyridinyl)ethanone;deuterio(fluoro)methane;methane;phenylboronic acid is sourced from PubChem (CID 157417133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).