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

C22H23F2NO — CID 10618184

IUPAC(1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
SMILESC[C@]12CCC[C@](C)(C1=O)C(c1cccc(F)c1)NC2c1cccc(F)c1
InChIInChI=1S/C22H23F2NO/c1-21-10-5-11-22(2,20(21)26)19(15-7-4-9-17(24)13-15)25-18(21)14-6-3-8-16(23)12-14/h3-4,6-9,12-13,18-19,25H,5,10-11H2,1-2H3/t18?,19?,21-,22+
InChIKeyVNCROCMHTSPNIG-CCPUVJKHSA-N
MW355.43 g/mol
LogP5.12
Rot. Bonds2

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

(1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 10618184) has the molecular formula C22H23F2NO and a molecular weight of 355.43 g/mol. Its IUPAC name is (1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID10618184
Molecular FormulaC22H23F2NO
Molecular Weight355.43 g/mol
Exact Mass355.17
IUPAC Name(1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
SMILESC[C@]12CCC[C@](C)(C1=O)C(c1cccc(F)c1)NC2c1cccc(F)c1
InChIInChI=1S/C22H23F2NO/c1-21-10-5-11-22(2,20(21)26)19(15-7-4-9-17(24)13-15)25-18(21)14-6-3-8-16(23)12-14/h3-4,6-9,12-13,18-19,25H,5,10-11H2,1-2H3/t18?,19?,21-,22+
InChIKeyVNCROCMHTSPNIG-CCPUVJKHSA-N
XLogP5.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one (CID 10618184) is (1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one is C[C@]12CCC[C@](C)(C1=O)C(c1cccc(F)c1)NC2c1cccc(F)c1.
What is the InChIKey of (1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is VNCROCMHTSPNIG-CCPUVJKHSA-N. The full InChI is InChI=1S/C22H23F2NO/c1-21-10-5-11-22(2,20(21)26)19(15-7-4-9-17(24)13-15)25-18(21)14-6-3-8-16(23)12-14/h3-4,6-9,12-13,18-19,25H,5,10-11H2,1-2H3/t18?,19?,21-,22+.
What are the key properties of (1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one?
(1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 355.43 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 10618184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).