1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C24H23BrFN3O2 — CID 58324151

IUPAC1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILES[C-]#[N+]CCn1cnc2c(F)c(Cc3ccc(Br)cc3C)c(C(=O)COCC3CC3)cc21
InChIInChI=1S/C24H23BrFN3O2/c1-15-9-18(25)6-5-17(15)10-20-19(22(30)13-31-12-16-3-4-16)11-21-24(23(20)26)28-14-29(21)8-7-27-2/h5-6,9,11,14,16H,3-4,7-8,10,12-13H2,1H3
InChIKeyJHBYLMDCTYSFND-UHFFFAOYSA-N
MW484.37 g/mol
LogP5.37
Rot. Bonds9

About 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324151) has the molecular formula C24H23BrFN3O2 and a molecular weight of 484.37 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324151
Molecular FormulaC24H23BrFN3O2
Molecular Weight484.37 g/mol
Exact Mass483.10
IUPAC Name1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILES[C-]#[N+]CCn1cnc2c(F)c(Cc3ccc(Br)cc3C)c(C(=O)COCC3CC3)cc21
InChIInChI=1S/C24H23BrFN3O2/c1-15-9-18(25)6-5-17(15)10-20-19(22(30)13-31-12-16-3-4-16)11-21-24(23(20)26)28-14-29(21)8-7-27-2/h5-6,9,11,14,16H,3-4,7-8,10,12-13H2,1H3
InChIKeyJHBYLMDCTYSFND-UHFFFAOYSA-N
XLogP5.37
TPSA48.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324151) is 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is [C-]#[N+]CCn1cnc2c(F)c(Cc3ccc(Br)cc3C)c(C(=O)COCC3CC3)cc21.
What is the InChIKey of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is JHBYLMDCTYSFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN3O2/c1-15-9-18(25)6-5-17(15)10-20-19(22(30)13-31-12-16-3-4-16)11-21-24(23(20)26)28-14-29(21)8-7-27-2/h5-6,9,11,14,16H,3-4,7-8,10,12-13H2,1H3.
What are the key properties of 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 484.37 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-isocyanoethyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).