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

C22H37FN2O — CID 176685440

IUPACethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCC.CC.CC(C)C1=CC(F)=c2nc(C3CCOC3)n(C(C)C)c2=CC1
InChIInChI=1S/C18H25FN2O.2C2H6/c1-11(2)13-5-6-16-17(15(19)9-13)20-18(21(16)12(3)4)14-7-8-22-10-14;2*1-2/h6,9,11-12,14H,5,7-8,10H2,1-4H3;2*1-2H3
InChIKeyYMYUEPMLVSKZMI-UHFFFAOYSA-N
MW364.55 g/mol
LogP4.86
Rot. Bonds3

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

ethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (PubChem CID 176685440) has the molecular formula C22H37FN2O and a molecular weight of 364.55 g/mol. Its IUPAC name is ethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.

Molecular Properties

Compound Nameethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
PubChem CID176685440
Molecular FormulaC22H37FN2O
Molecular Weight364.55 g/mol
Exact Mass364.29
IUPAC Nameethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCC.CC.CC(C)C1=CC(F)=c2nc(C3CCOC3)n(C(C)C)c2=CC1
InChIInChI=1S/C18H25FN2O.2C2H6/c1-11(2)13-5-6-16-17(15(19)9-13)20-18(21(16)12(3)4)14-7-8-22-10-14;2*1-2/h6,9,11-12,14H,5,7-8,10H2,1-4H3;2*1-2H3
InChIKeyYMYUEPMLVSKZMI-UHFFFAOYSA-N
XLogP4.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 54.86
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
4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685441
4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685852
4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane
CID 176685571
ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane
CID 176685848
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 ethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The IUPAC name of ethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (CID 176685440) is ethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.
What is the SMILES notation for ethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The canonical SMILES for ethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is CC.CC.CC(C)C1=CC(F)=c2nc(C3CCOC3)n(C(C)C)c2=CC1.
What is the InChIKey of ethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The InChIKey is YMYUEPMLVSKZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O.2C2H6/c1-11(2)13-5-6-16-17(15(19)9-13)20-18(21(16)12(3)4)14-7-8-22-10-14;2*1-2/h6,9,11-12,14H,5,7-8,10H2,1-4H3;2*1-2H3.
What are the key properties of ethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
ethane;4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole has a molecular weight of 364.55 g/mol, XLogP of 4.86, 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-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is sourced from PubChem (CID 176685440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).