[(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone

C17H22F2N4O2 — CID 168678770

IUPAC[(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone
SMILESCC(C)n1cnc(C(=O)N2C[C@@H]3C(C4=NOC(C)(C(F)F)C4)[C@@H]3C2)c1
InChIInChI=1S/C17H22F2N4O2/c1-9(2)23-7-13(20-8-23)15(24)22-5-10-11(6-22)14(10)12-4-17(3,16(18)19)25-21-12/h7-11,14,16H,4-6H2,1-3H3/t10-,11+,14?,17?
InChIKeyMHYJPOVWHJXQEI-IRYKKENTSA-N
MW352.39 g/mol
LogP2.58
Rot. Bonds4

About [(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone

[(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone (PubChem CID 168678770) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone
PubChem CID168678770
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name[(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone
SMILESCC(C)n1cnc(C(=O)N2C[C@@H]3C(C4=NOC(C)(C(F)F)C4)[C@@H]3C2)c1
InChIInChI=1S/C17H22F2N4O2/c1-9(2)23-7-13(20-8-23)15(24)22-5-10-11(6-22)14(10)12-4-17(3,16(18)19)25-21-12/h7-11,14,16H,4-6H2,1-3H3/t10-,11+,14?,17?
InChIKeyMHYJPOVWHJXQEI-IRYKKENTSA-N
XLogP2.58
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
The IUPAC name of [(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone (CID 168678770) is [(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone.
What is the SMILES notation for [(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
The canonical SMILES for [(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone is CC(C)n1cnc(C(=O)N2C[C@@H]3C(C4=NOC(C)(C(F)F)C4)[C@@H]3C2)c1.
What is the InChIKey of [(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
The InChIKey is MHYJPOVWHJXQEI-IRYKKENTSA-N. The full InChI is InChI=1S/C17H22F2N4O2/c1-9(2)23-7-13(20-8-23)15(24)22-5-10-11(6-22)14(10)12-4-17(3,16(18)19)25-21-12/h7-11,14,16H,4-6H2,1-3H3/t10-,11+,14?,17?.
What are the key properties of [(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
[(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone has a molecular weight of 352.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6-[5-(difluoromethyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-propan-2-ylimidazol-4-yl)methanone is sourced from PubChem (CID 168678770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).