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

C19H28F2N2O — CID 176685851

IUPACethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCC.CC(C)C1=CC(F)=c2nc(C3(F)COC3)n(C(C)C)c2=CC1
InChIInChI=1S/C17H22F2N2O.C2H6/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;1-2/h6-7,10-11H,5,8-9H2,1-4H3;1-2H3
InChIKeyBHEJQJVPMKWGOT-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.53
Rot. Bonds3

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

ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (PubChem CID 176685851) has the molecular formula C19H28F2N2O and a molecular weight of 338.44 g/mol. Its IUPAC name is ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.

Molecular Properties

Compound Nameethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
PubChem CID176685851
Molecular FormulaC19H28F2N2O
Molecular Weight338.44 g/mol
Exact Mass338.22
IUPAC Nameethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCC.CC(C)C1=CC(F)=c2nc(C3(F)COC3)n(C(C)C)c2=CC1
InChIInChI=1S/C17H22F2N2O.C2H6/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;1-2/h6-7,10-11H,5,8-9H2,1-4H3;1-2H3
InChIKeyBHEJQJVPMKWGOT-UHFFFAOYSA-N
XLogP3.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

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
4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685852
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

Frequently Asked Questions

What is the IUPAC name of ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The IUPAC name of ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (CID 176685851) is ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.
What is the SMILES notation for ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The canonical SMILES for ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is CC.CC(C)C1=CC(F)=c2nc(C3(F)COC3)n(C(C)C)c2=CC1.
What is the InChIKey of ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The InChIKey is BHEJQJVPMKWGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O.C2H6/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;1-2/h6-7,10-11H,5,8-9H2,1-4H3;1-2H3.
What are the key properties of ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole has a molecular weight of 338.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is sourced from PubChem (CID 176685851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).