(1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one

C44H46F4N2O2 — CID 139086026

IUPAC(1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
SMILESC[C@]12CCC[C@](C)(C1=O)[C@@H](c1ccc(F)cc1)N[C@H]2c1ccc(F)cc1.C[C@]12CCC[C@](C)(C1=O)[C@@H](c1ccc(F)cc1)N[C@H]2c1ccc(F)cc1
InChIInChI=1S/2C22H23F2NO/c2*1-21-12-3-13-22(2,20(21)26)19(15-6-10-17(24)11-7-15)25-18(21)14-4-8-16(23)9-5-14/h2*4-11,18-19,25H,3,12-13H2,1-2H3/t2*18-,19+,21+,22-
InChIKeyKJHXFJPXBBEQCT-HAZICIOVSA-N
MW710.86 g/mol
LogP10.23
Rot. Bonds4

About (1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one

(1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 139086026) has the molecular formula C44H46F4N2O2 and a molecular weight of 710.86 g/mol. Its IUPAC name is (1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID139086026
Molecular FormulaC44H46F4N2O2
Molecular Weight710.86 g/mol
Exact Mass710.35
IUPAC Name(1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
SMILESC[C@]12CCC[C@](C)(C1=O)[C@@H](c1ccc(F)cc1)N[C@H]2c1ccc(F)cc1.C[C@]12CCC[C@](C)(C1=O)[C@@H](c1ccc(F)cc1)N[C@H]2c1ccc(F)cc1
InChIInChI=1S/2C22H23F2NO/c2*1-21-12-3-13-22(2,20(21)26)19(15-6-10-17(24)11-7-15)25-18(21)14-4-8-16(23)9-5-14/h2*4-11,18-19,25H,3,12-13H2,1-2H3/t2*18-,19+,21+,22-
InChIKeyKJHXFJPXBBEQCT-HAZICIOVSA-N
XLogP10.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one (CID 139086026) is (1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one is C[C@]12CCC[C@](C)(C1=O)[C@@H](c1ccc(F)cc1)N[C@H]2c1ccc(F)cc1.C[C@]12CCC[C@](C)(C1=O)[C@@H](c1ccc(F)cc1)N[C@H]2c1ccc(F)cc1.
What is the InChIKey of (1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is KJHXFJPXBBEQCT-HAZICIOVSA-N. The full InChI is InChI=1S/2C22H23F2NO/c2*1-21-12-3-13-22(2,20(21)26)19(15-6-10-17(24)11-7-15)25-18(21)14-4-8-16(23)9-5-14/h2*4-11,18-19,25H,3,12-13H2,1-2H3/t2*18-,19+,21+,22-.
What are the key properties of (1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one?
(1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 710.86 g/mol, XLogP of 10.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 139086026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).