[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate

C23H24F2N2O2 — CID 175766696

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2cc(-c3cc(F)ccc3F)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C23H24F2N2O2/c24-17-3-5-20(25)19(12-17)16-1-4-18-15(11-16)2-6-21(18)26-23(28)29-22-13-27-9-7-14(22)8-10-27/h1,3-5,11-12,14,21-22H,2,6-10,13H2,(H,26,28)/t21?,22-/m0/s1
InChIKeyWNCRADVXCAJTIK-KEKNWZKVSA-N
MW398.45 g/mol
LogP4.44
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 175766696) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID175766696
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2cc(-c3cc(F)ccc3F)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C23H24F2N2O2/c24-17-3-5-20(25)19(12-17)16-1-4-18-15(11-16)2-6-21(18)26-23(28)29-22-13-27-9-7-14(22)8-10-27/h1,3-5,11-12,14,21-22H,2,6-10,13H2,(H,26,28)/t21?,22-/m0/s1
InChIKeyWNCRADVXCAJTIK-KEKNWZKVSA-N
XLogP4.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate (CID 175766696) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate is O=C(NC1CCc2cc(-c3cc(F)ccc3F)ccc21)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is WNCRADVXCAJTIK-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c24-17-3-5-20(25)19(12-17)16-1-4-18-15(11-16)2-6-21(18)26-23(28)29-22-13-27-9-7-14(22)8-10-27/h1,3-5,11-12,14,21-22H,2,6-10,13H2,(H,26,28)/t21?,22-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 398.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 175766696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).