8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one

C25H37FN2O2 — CID 139518222

IUPAC8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one
SMILESCc1c(C(C)(C)O)c(F)cc2nc(CCCCC(=O)CC(C)(C)C)n(C3CCC3)c12
InChIInChI=1S/C25H37FN2O2/c1-16-22(25(5,6)30)19(26)14-20-23(16)28(17-10-9-11-17)21(27-20)13-8-7-12-18(29)15-24(2,3)4/h14,17,30H,7-13,15H2,1-6H3
InChIKeyGGTJODMHRGRXQP-UHFFFAOYSA-N
MW416.58 g/mol
LogP6.15
Rot. Bonds8

About 8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one

8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one (PubChem CID 139518222) has the molecular formula C25H37FN2O2 and a molecular weight of 416.58 g/mol. Its IUPAC name is 8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one.

Molecular Properties

Compound Name8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one
PubChem CID139518222
Molecular FormulaC25H37FN2O2
Molecular Weight416.58 g/mol
Exact Mass416.28
IUPAC Name8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one
SMILESCc1c(C(C)(C)O)c(F)cc2nc(CCCCC(=O)CC(C)(C)C)n(C3CCC3)c12
InChIInChI=1S/C25H37FN2O2/c1-16-22(25(5,6)30)19(26)14-20-23(16)28(17-10-9-11-17)21(27-20)13-8-7-12-18(29)15-24(2,3)4/h14,17,30H,7-13,15H2,1-6H3
InChIKeyGGTJODMHRGRXQP-UHFFFAOYSA-N
XLogP6.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one?
The IUPAC name of 8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one (CID 139518222) is 8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one.
What is the SMILES notation for 8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one?
The canonical SMILES for 8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one is Cc1c(C(C)(C)O)c(F)cc2nc(CCCCC(=O)CC(C)(C)C)n(C3CCC3)c12.
What is the InChIKey of 8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one?
The InChIKey is GGTJODMHRGRXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O2/c1-16-22(25(5,6)30)19(26)14-20-23(16)28(17-10-9-11-17)21(27-20)13-8-7-12-18(29)15-24(2,3)4/h14,17,30H,7-13,15H2,1-6H3.
What are the key properties of 8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one?
8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one has a molecular weight of 416.58 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one is sourced from PubChem (CID 139518222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).