[2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium

C17H17BrFN4O2+ — CID 8676675

IUPAC[2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br)Cc1ccc(F)cc1
InChIInChI=1S/C17H16BrFN4O2/c1-23(8-10-2-4-11(19)5-3-10)9-16(24)20-13-7-15-14(6-12(13)18)21-17(25)22-15/h2-7H,8-9H2,1H3,(H,20,24)(H2,21,22,25)/p+1
InChIKeyLYVWLUHBHKWIID-UHFFFAOYSA-O
MW408.25 g/mol
LogP1.41
Rot. Bonds5

About [2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium

[2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium (PubChem CID 8676675) has the molecular formula C17H17BrFN4O2+ and a molecular weight of 408.25 g/mol. Its IUPAC name is [2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
PubChem CID8676675
Molecular FormulaC17H17BrFN4O2+
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Name[2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br)Cc1ccc(F)cc1
InChIInChI=1S/C17H16BrFN4O2/c1-23(8-10-2-4-11(19)5-3-10)9-16(24)20-13-7-15-14(6-12(13)18)21-17(25)22-15/h2-7H,8-9H2,1H3,(H,20,24)(H2,21,22,25)/p+1
InChIKeyLYVWLUHBHKWIID-UHFFFAOYSA-O
XLogP1.41
TPSA82.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium (CID 8676675) is [2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium is C[NH+](CC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br)Cc1ccc(F)cc1.
What is the InChIKey of [2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The InChIKey is LYVWLUHBHKWIID-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16BrFN4O2/c1-23(8-10-2-4-11(19)5-3-10)9-16(24)20-13-7-15-14(6-12(13)18)21-17(25)22-15/h2-7H,8-9H2,1H3,(H,20,24)(H2,21,22,25)/p+1.
What are the key properties of [2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
[2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium has a molecular weight of 408.25 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 8676675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).