[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate

C29H37FN2O3 — CID 166127418

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
SMILESCC(C)COc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)cc1
InChIInChI=1S/C29H37FN2O3/c1-18(2)17-34-22-7-5-19(6-8-22)23-13-21-15-29(3,4)27(24(21)14-25(23)30)31-28(33)35-26-16-32-11-9-20(26)10-12-32/h5-8,13-14,18,20,26-27H,9-12,15-17H2,1-4H3,(H,31,33)/t26-,27+/m1/s1
InChIKeyPPLBCQXHUKIWEW-SXOMAYOGSA-N
MW480.62 g/mol
LogP5.97
Rot. Bonds6

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate (PubChem CID 166127418) has the molecular formula C29H37FN2O3 and a molecular weight of 480.62 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
PubChem CID166127418
Molecular FormulaC29H37FN2O3
Molecular Weight480.62 g/mol
Exact Mass480.28
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
SMILESCC(C)COc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)cc1
InChIInChI=1S/C29H37FN2O3/c1-18(2)17-34-22-7-5-19(6-8-22)23-13-21-15-29(3,4)27(24(21)14-25(23)30)31-28(33)35-26-16-32-11-9-20(26)10-12-32/h5-8,13-14,18,20,26-27H,9-12,15-17H2,1-4H3,(H,31,33)/t26-,27+/m1/s1
InChIKeyPPLBCQXHUKIWEW-SXOMAYOGSA-N
XLogP5.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate (CID 166127418) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate is CC(C)COc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)cc1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is PPLBCQXHUKIWEW-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H37FN2O3/c1-18(2)17-34-22-7-5-19(6-8-22)23-13-21-15-29(3,4)27(24(21)14-25(23)30)31-28(33)35-26-16-32-11-9-20(26)10-12-32/h5-8,13-14,18,20,26-27H,9-12,15-17H2,1-4H3,(H,31,33)/t26-,27+/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 480.62 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 166127418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).