1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C24H27F2NO2 — CID 68931630

IUPAC1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC[C@@H]1N2C
InChIInChI=1S/C24H27F2NO2/c1-3-21(28)23-20-13-12-19(27(20)2)14-22(23)29-24(15-4-8-17(25)9-5-15)16-6-10-18(26)11-7-16/h4-11,19-20,22-24H,3,12-14H2,1-2H3/t19?,20-,22+,23-/m0/s1
InChIKeyOPKISVOLZUCZAF-NBHGBNQBSA-N
MW399.48 g/mol
LogP4.90
Rot. Bonds6

About 1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 68931630) has the molecular formula C24H27F2NO2 and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID68931630
Molecular FormulaC24H27F2NO2
Molecular Weight399.48 g/mol
Exact Mass399.20
IUPAC Name1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC[C@@H]1N2C
InChIInChI=1S/C24H27F2NO2/c1-3-21(28)23-20-13-12-19(27(20)2)14-22(23)29-24(15-4-8-17(25)9-5-15)16-6-10-18(26)11-7-16/h4-11,19-20,22-24H,3,12-14H2,1-2H3/t19?,20-,22+,23-/m0/s1
InChIKeyOPKISVOLZUCZAF-NBHGBNQBSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 68931630) is 1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@H]1[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC[C@@H]1N2C.
What is the InChIKey of 1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is OPKISVOLZUCZAF-NBHGBNQBSA-N. The full InChI is InChI=1S/C24H27F2NO2/c1-3-21(28)23-20-13-12-19(27(20)2)14-22(23)29-24(15-4-8-17(25)9-5-15)16-6-10-18(26)11-7-16/h4-11,19-20,22-24H,3,12-14H2,1-2H3/t19?,20-,22+,23-/m0/s1.
What are the key properties of 1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 399.48 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 68931630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).