[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate

C23H25FN2O2 — CID 156739684

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2ccc(-c3cccc(F)c3)cc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H25FN2O2/c24-19-3-1-2-17(12-19)18-5-4-15-6-7-21(20(15)13-18)25-23(27)28-22-14-26-10-8-16(22)9-11-26/h1-5,12-13,16,21-22H,6-11,14H2,(H,25,27)/t21?,22-/m1/s1
InChIKeyXBMKWKNSZJNVNZ-FOIFJWKZSA-N
MW380.46 g/mol
LogP4.30
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 156739684) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID156739684
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2ccc(-c3cccc(F)c3)cc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H25FN2O2/c24-19-3-1-2-17(12-19)18-5-4-15-6-7-21(20(15)13-18)25-23(27)28-22-14-26-10-8-16(22)9-11-26/h1-5,12-13,16,21-22H,6-11,14H2,(H,25,27)/t21?,22-/m1/s1
InChIKeyXBMKWKNSZJNVNZ-FOIFJWKZSA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766981
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739535
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739508
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766696
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766919
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 156740030
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766596
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782595
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 156740189
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782739
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172767093

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate (CID 156739684) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate is O=C(NC1CCc2ccc(-c3cccc(F)c3)cc21)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is XBMKWKNSZJNVNZ-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H25FN2O2/c24-19-3-1-2-17(12-19)18-5-4-15-6-7-21(20(15)13-18)25-23(27)28-22-14-26-10-8-16(22)9-11-26/h1-5,12-13,16,21-22H,6-11,14H2,(H,25,27)/t21?,22-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 380.46 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 156739684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).