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

IUPAC1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2ncn(C)c2c1
InChIInChI=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-;
InChIKeyDXLRGSPDVQWMOL-WLNXZIBISA-N
MW547.47 g/mol
LogP5.41
Rot. Bonds7

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 Name1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
PubChem CID67139142
Molecular FormulaC26H32BrFN4O3
Molecular Weight547.47 g/mol
Exact Mass546.16
IUPAC Name1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)c2ncn(C)c2c1
InChIInChI=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-;
InChIKeyDXLRGSPDVQWMOL-WLNXZIBISA-N
XLogP5.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).