[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C25H28F2N2O2 — CID 156739710

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2ccc(-c3cc(F)ccc3F)cc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C25H28F2N2O2/c1-25(2)13-17-4-3-16(19-12-18(26)5-6-21(19)27)11-20(17)23(25)28-24(30)31-22-14-29-9-7-15(22)8-10-29/h3-6,11-12,15,22-23H,7-10,13-14H2,1-2H3,(H,28,30)/t22-,23?/m1/s1
InChIKeyISMPVRHJBHPWHV-WTQRLHSKSA-N
MW426.51 g/mol
LogP5.08
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739710) has the molecular formula C25H28F2N2O2 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID156739710
Molecular FormulaC25H28F2N2O2
Molecular Weight426.51 g/mol
Exact Mass426.21
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2ccc(-c3cc(F)ccc3F)cc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C25H28F2N2O2/c1-25(2)13-17-4-3-16(19-12-18(26)5-6-21(19)27)11-20(17)23(25)28-24(30)31-22-14-29-9-7-15(22)8-10-29/h3-6,11-12,15,22-23H,7-10,13-14H2,1-2H3,(H,28,30)/t22-,23?/m1/s1
InChIKeyISMPVRHJBHPWHV-WTQRLHSKSA-N
XLogP5.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739451
[(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-(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-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739677
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-chlorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766704
[(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-[(1R)-6-fluoro-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 166127396
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 166127291
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766819
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766637
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739484

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(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) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-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-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CC1(C)Cc2ccc(-c3cc(F)ccc3F)cc2C1NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is ISMPVRHJBHPWHV-WTQRLHSKSA-N. The full InChI is InChI=1S/C25H28F2N2O2/c1-25(2)13-17-4-3-16(19-12-18(26)5-6-21(19)27)11-20(17)23(25)28-24(30)31-22-14-29-9-7-15(22)8-10-29/h3-6,11-12,15,22-23H,7-10,13-14H2,1-2H3,(H,28,30)/t22-,23?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 426.51 g/mol, XLogP of 5.08, 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-(2,5-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).