[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C25H29FN2O2 — CID 156739677

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3ccccc3F)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C25H29FN2O2/c1-25(2)14-18-13-17(19-5-3-4-6-21(19)26)7-8-20(18)23(25)27-24(29)30-22-15-28-11-9-16(22)10-12-28/h3-8,13,16,22-23H,9-12,14-15H2,1-2H3,(H,27,29)/t22-,23?/m1/s1
InChIKeyBRQSVQRCPFRFGD-WTQRLHSKSA-N
MW408.52 g/mol
LogP4.94
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739677) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID156739677
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3ccccc3F)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C25H29FN2O2/c1-25(2)14-18-13-17(19-5-3-4-6-21(19)26)7-8-20(18)23(25)27-24(29)30-22-15-28-11-9-16(22)10-12-28/h3-8,13,16,22-23H,9-12,14-15H2,1-2H3,(H,27,29)/t22-,23?/m1/s1
InChIKeyBRQSVQRCPFRFGD-WTQRLHSKSA-N
XLogP4.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766973
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,4-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739518
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739568
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175822123
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739653
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739846
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate
CID 175766559
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766775
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739710
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766743
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 175766935

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 156739677) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CC1(C)Cc2cc(-c3ccccc3F)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is BRQSVQRCPFRFGD-WTQRLHSKSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-25(2)14-18-13-17(19-5-3-4-6-21(19)26)7-8-20(18)23(25)27-24(29)30-22-15-28-11-9-16(22)10-12-28/h3-8,13,16,22-23H,9-12,14-15H2,1-2H3,(H,27,29)/t22-,23?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 408.52 g/mol, XLogP of 4.94, 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-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).