1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide

C26H32BrFN4O3 — CID 67139142

About 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide

1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (PubChem CID 67139142) has the molecular formula C26H32BrFN4O3 and a molecular weight of 547.47 g/mol. Its IUPAC name is 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
• PubChem CID: 67139142
• Molecular Formula: C26H32BrFN4O3
• Molecular Weight: 547.47 g/mol
• Exact Mass: 546.16
• IUPAC Name: 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2ncn(C)c2c1
• InChI: InChI=1S/C26H31FN4O3.BrH/c1-7-33-20-11-16-12-31(25(28)21(16)22(27)24(20)34-8-2)13-19(32)15-9-17(26(3,4)5)23-18(10-15)30(6)14-29-23;/h9-11,14,28H,7-8,12-13H2,1-6H3;1H/b28-25-
• InChIKey: DXLRGSPDVQWMOL-WLNXZIBISA-N
• XLogP: 5.41
• TPSA: 80.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?

The IUPAC name of 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (CID 67139142) is 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.

What is the SMILES notation for 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?

The canonical SMILES for 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2ncn(C)c2c1.

What is the InChIKey of 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?

The InChIKey is DXLRGSPDVQWMOL-WLNXZIBISA-N. The full InChI is InChI=1S/C26H31FN4O3.BrH/c1-7-33-20-11-16-12-31(25(28)21(16)22(27)24(20)34-8-2)13-19(32)15-9-17(26(3,4)5)23-18(10-15)30(6)14-29-23;/h9-11,14,28H,7-8,12-13H2,1-6H3;1H/b28-25-;.

What are the key properties of 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?

1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide has a molecular weight of 547.47 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is sourced from PubChem (CID 67139142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).