[(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

C28H35FN2O2 — CID 166127396

IUPAC[(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
SMILESCC(C)c1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)cc1
InChIInChI=1S/C28H35FN2O2/c1-17(2)18-5-7-19(8-6-18)22-13-21-15-28(3,4)26(23(21)14-24(22)29)30-27(32)33-25-16-31-11-9-20(25)10-12-31/h5-8,13-14,17,20,25-26H,9-12,15-16H2,1-4H3,(H,30,32)/t25-,26+/m1/s1
InChIKeyXPHKIVUZAVGSHW-FTJBHMTQSA-N
MW450.60 g/mol
LogP6.06
Rot. Bonds4

About [(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

[(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 (PubChem CID 166127396) has the molecular formula C28H35FN2O2 and a molecular weight of 450.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166127396
Molecular FormulaC28H35FN2O2
Molecular Weight450.60 g/mol
Exact Mass450.27
IUPAC Name[(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
SMILESCC(C)c1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)C3)cc1
InChIInChI=1S/C28H35FN2O2/c1-17(2)18-5-7-19(8-6-18)22-13-21-15-28(3,4)26(23(21)14-24(22)29)30-27(32)33-25-16-31-11-9-20(25)10-12-31/h5-8,13-14,17,20,25-26H,9-12,15-16H2,1-4H3,(H,30,32)/t25-,26+/m1/s1
InChIKeyXPHKIVUZAVGSHW-FTJBHMTQSA-N
XLogP6.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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 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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate (CID 166127396) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)c1ccc(-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-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is XPHKIVUZAVGSHW-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H35FN2O2/c1-17(2)18-5-7-19(8-6-18)22-13-21-15-28(3,4)26(23(21)14-24(22)29)30-27(32)33-25-16-31-11-9-20(25)10-12-31/h5-8,13-14,17,20,25-26H,9-12,15-16H2,1-4H3,(H,30,32)/t25-,26+/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-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate?
[(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 has a molecular weight of 450.60 g/mol, XLogP of 6.06, 4 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-[(1R)-6-fluoro-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 166127396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).