6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one

C21H26FN3O3 — CID 159022240

IUPAC6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one
SMILESCCCCN1Cn2c(nc(C)c2-c2ccc(OC3CCOCC3)cc2F)C1=O
InChIInChI=1S/C21H26FN3O3/c1-3-4-9-24-13-25-19(14(2)23-20(25)21(24)26)17-6-5-16(12-18(17)22)28-15-7-10-27-11-8-15/h5-6,12,15H,3-4,7-11,13H2,1-2H3
InChIKeyJTVNOXQCEVTGKP-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.77
Rot. Bonds6

About 6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one

6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one (PubChem CID 159022240) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one.

Molecular Properties

Compound Name6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one
PubChem CID159022240
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one
SMILESCCCCN1Cn2c(nc(C)c2-c2ccc(OC3CCOCC3)cc2F)C1=O
InChIInChI=1S/C21H26FN3O3/c1-3-4-9-24-13-25-19(14(2)23-20(25)21(24)26)17-6-5-16(12-18(17)22)28-15-7-10-27-11-8-15/h5-6,12,15H,3-4,7-11,13H2,1-2H3
InChIKeyJTVNOXQCEVTGKP-UHFFFAOYSA-N
XLogP3.77
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one?
The IUPAC name of 6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one (CID 159022240) is 6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one.
What is the SMILES notation for 6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one?
The canonical SMILES for 6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one is CCCCN1Cn2c(nc(C)c2-c2ccc(OC3CCOCC3)cc2F)C1=O.
What is the InChIKey of 6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one?
The InChIKey is JTVNOXQCEVTGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-3-4-9-24-13-25-19(14(2)23-20(25)21(24)26)17-6-5-16(12-18(17)22)28-15-7-10-27-11-8-15/h5-6,12,15H,3-4,7-11,13H2,1-2H3.
What are the key properties of 6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one?
6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one has a molecular weight of 387.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[2-fluoro-4-(oxan-4-yloxy)phenyl]-2-methyl-5H-imidazo[1,5-a]imidazol-7-one is sourced from PubChem (CID 159022240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).