1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol

C18H24FN3O — CID 110223517

IUPAC1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol
SMILESCc1ncc(CN2CCCC(O)(c3ccc(F)cc3)CC2)n1C
InChIInChI=1S/C18H24FN3O/c1-14-20-12-17(21(14)2)13-22-10-3-8-18(23,9-11-22)15-4-6-16(19)7-5-15/h4-7,12,23H,3,8-11,13H2,1-2H3
InChIKeyJLAAUQIYEDPBHZ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.74
Rot. Bonds3

About 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol

1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol (PubChem CID 110223517) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol.

Molecular Properties

Compound Name1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol
PubChem CID110223517
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol
SMILESCc1ncc(CN2CCCC(O)(c3ccc(F)cc3)CC2)n1C
InChIInChI=1S/C18H24FN3O/c1-14-20-12-17(21(14)2)13-22-10-3-8-18(23,9-11-22)15-4-6-16(19)7-5-15/h4-7,12,23H,3,8-11,13H2,1-2H3
InChIKeyJLAAUQIYEDPBHZ-UHFFFAOYSA-N
XLogP2.74
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol?
The IUPAC name of 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol (CID 110223517) is 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol.
What is the SMILES notation for 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol?
The canonical SMILES for 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol is Cc1ncc(CN2CCCC(O)(c3ccc(F)cc3)CC2)n1C.
What is the InChIKey of 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol?
The InChIKey is JLAAUQIYEDPBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-14-20-12-17(21(14)2)13-22-10-3-8-18(23,9-11-22)15-4-6-16(19)7-5-15/h4-7,12,23H,3,8-11,13H2,1-2H3.
What are the key properties of 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol?
1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol has a molecular weight of 317.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol is sourced from PubChem (CID 110223517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).