1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one

C18H20FN3O — CID 56655664

IUPAC1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccnc(F)c3)cc21
InChIInChI=1S/C18H20FN3O/c1-18(2,3)11-22-14-6-5-12(9-15(14)21(4)17(22)23)13-7-8-20-16(19)10-13/h5-10H,11H2,1-4H3
InChIKeyWEOMSMFJFDYRDP-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.59
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one

1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one (PubChem CID 56655664) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one
PubChem CID56655664
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccnc(F)c3)cc21
InChIInChI=1S/C18H20FN3O/c1-18(2,3)11-22-14-6-5-12(9-15(14)21(4)17(22)23)13-7-8-20-16(19)10-13/h5-10H,11H2,1-4H3
InChIKeyWEOMSMFJFDYRDP-UHFFFAOYSA-N
XLogP3.59
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one (CID 56655664) is 1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccnc(F)c3)cc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one?
The InChIKey is WEOMSMFJFDYRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-18(2,3)11-22-14-6-5-12(9-15(14)21(4)17(22)23)13-7-8-20-16(19)10-13/h5-10H,11H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one?
1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one has a molecular weight of 313.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-5-(2-fluoro-4-pyridinyl)-3-methylbenzimidazol-2-one is sourced from PubChem (CID 56655664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).