4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole

C17H22F2N2O — CID 176685852

IUPAC4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCC(C)C1=CC(F)=c2nc(C3(F)COC3)n(C(C)C)c2=CC1
InChIInChI=1S/C17H22F2N2O/c1-10(2)12-5-6-14-15(13(18)7-12)20-16(21(14)11(3)4)17(19)8-22-9-17/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyOPGSAMVCSTXOCF-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.50
Rot. Bonds3

About 4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole

4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (PubChem CID 176685852) has the molecular formula C17H22F2N2O and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.

Molecular Properties

Compound Name4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
PubChem CID176685852
Molecular FormulaC17H22F2N2O
Molecular Weight308.37 g/mol
Exact Mass308.17
IUPAC Name4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCC(C)C1=CC(F)=c2nc(C3(F)COC3)n(C(C)C)c2=CC1
InChIInChI=1S/C17H22F2N2O/c1-10(2)12-5-6-14-15(13(18)7-12)20-16(21(14)11(3)4)17(19)8-22-9-17/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyOPGSAMVCSTXOCF-UHFFFAOYSA-N
XLogP2.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole
CID 126490140
2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685424
4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685441
2-[2-(3,3-difluoroazetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685695
2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685776
2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685435
ethane;2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685423
2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane
CID 176685434
ethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685440
ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685851

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The IUPAC name of 4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (CID 176685852) is 4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.
What is the SMILES notation for 4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The canonical SMILES for 4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is CC(C)C1=CC(F)=c2nc(C3(F)COC3)n(C(C)C)c2=CC1.
What is the InChIKey of 4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The InChIKey is OPGSAMVCSTXOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O/c1-10(2)12-5-6-14-15(13(18)7-12)20-16(21(14)11(3)4)17(19)8-22-9-17/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of 4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole has a molecular weight of 308.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is sourced from PubChem (CID 176685852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).