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

C18H25FN2O — CID 176685441

IUPAC4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCC(C)C1=CC(F)=c2nc(C3CCOC3)n(C(C)C)c2=CC1
InChIInChI=1S/C18H25FN2O/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/h6,9,11-12,14H,5,7-8,10H2,1-4H3
InChIKeyGMRCWYOWHOBXLP-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.81
Rot. Bonds3

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

4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (PubChem CID 176685441) has the molecular formula C18H25FN2O and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.

Molecular Properties

Compound Name4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
PubChem CID176685441
Molecular FormulaC18H25FN2O
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCC(C)C1=CC(F)=c2nc(C3CCOC3)n(C(C)C)c2=CC1
InChIInChI=1S/C18H25FN2O/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/h6,9,11-12,14H,5,7-8,10H2,1-4H3
InChIKeyGMRCWYOWHOBXLP-UHFFFAOYSA-N
XLogP2.81
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.81
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
N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine
CID 162556031
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
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;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane
CID 176685556
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 4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The IUPAC name of 4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (CID 176685441) is 4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.
What is the SMILES notation for 4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The canonical SMILES for 4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is CC(C)C1=CC(F)=c2nc(C3CCOC3)n(C(C)C)c2=CC1.
What is the InChIKey of 4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The InChIKey is GMRCWYOWHOBXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O/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/h6,9,11-12,14H,5,7-8,10H2,1-4H3.
What are the key properties of 4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole has a molecular weight of 304.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is sourced from PubChem (CID 176685441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).