6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one

C21H26F2N2O2 — CID 3009675

IUPAC6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one
SMILESCC(C)C(=O)CCC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H26F2N2O2/c1-15(2)20(26)5-3-4-16-11-21(27-12-16,13-25-9-8-24-14-25)18-7-6-17(22)10-19(18)23/h6-10,14-16H,3-5,11-13H2,1-2H3/t16-,21-/m0/s1
InChIKeyQWLCZCXNBINMRB-KKSFZXQISA-N
MW376.45 g/mol
LogP4.49
Rot. Bonds8

About 6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one

6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one (PubChem CID 3009675) has the molecular formula C21H26F2N2O2 and a molecular weight of 376.45 g/mol. Its IUPAC name is 6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one.

Molecular Properties

Compound Name6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one
PubChem CID3009675
Molecular FormulaC21H26F2N2O2
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one
SMILESCC(C)C(=O)CCC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H26F2N2O2/c1-15(2)20(26)5-3-4-16-11-21(27-12-16,13-25-9-8-24-14-25)18-7-6-17(22)10-19(18)23/h6-10,14-16H,3-5,11-13H2,1-2H3/t16-,21-/m0/s1
InChIKeyQWLCZCXNBINMRB-KKSFZXQISA-N
XLogP4.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one?
The IUPAC name of 6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one (CID 3009675) is 6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one.
What is the SMILES notation for 6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one?
The canonical SMILES for 6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one is CC(C)C(=O)CCC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(F)cc2F)C1.
What is the InChIKey of 6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one?
The InChIKey is QWLCZCXNBINMRB-KKSFZXQISA-N. The full InChI is InChI=1S/C21H26F2N2O2/c1-15(2)20(26)5-3-4-16-11-21(27-12-16,13-25-9-8-24-14-25)18-7-6-17(22)10-19(18)23/h6-10,14-16H,3-5,11-13H2,1-2H3/t16-,21-/m0/s1.
What are the key properties of 6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one?
6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one has a molecular weight of 376.45 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one is sourced from PubChem (CID 3009675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).