1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one

C22H22FN3O — CID 56655735

IUPAC1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc4ccccc4nc3F)cc21
InChIInChI=1S/C22H22FN3O/c1-22(2,3)13-26-18-10-9-14(12-19(18)25(4)21(26)27)16-11-15-7-5-6-8-17(15)24-20(16)23/h5-12H,13H2,1-4H3
InChIKeyJWQMAWJTLVKINE-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.74
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one

1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one (PubChem CID 56655735) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one
PubChem CID56655735
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc4ccccc4nc3F)cc21
InChIInChI=1S/C22H22FN3O/c1-22(2,3)13-26-18-10-9-14(12-19(18)25(4)21(26)27)16-11-15-7-5-6-8-17(15)24-20(16)23/h5-12H,13H2,1-4H3
InChIKeyJWQMAWJTLVKINE-UHFFFAOYSA-N
XLogP4.74
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.74
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-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one (CID 56655735) is 1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc4ccccc4nc3F)cc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one?
The InChIKey is JWQMAWJTLVKINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-22(2,3)13-26-18-10-9-14(12-19(18)25(4)21(26)27)16-11-15-7-5-6-8-17(15)24-20(16)23/h5-12H,13H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one?
1-(2,2-dimethylpropyl)-5-(2-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one has a molecular weight of 363.44 g/mol, XLogP of 4.74, 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-fluoroquinolin-3-yl)-3-methylbenzimidazol-2-one is sourced from PubChem (CID 56655735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).