[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

C27H33FN2O3 — CID 156740213

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 156740213) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
• PubChem CID: 156740213
• Molecular Formula: C27H33FN2O3
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.25
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
• SMILES: CCc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)CO3)cc1
• InChI: InChI=1S/C27H33FN2O3/c1-4-17-5-7-18(8-6-17)20-14-23-21(13-22(20)28)25(27(2,3)16-32-23)29-26(31)33-24-15-30-11-9-19(24)10-12-30/h5-8,13-14,19,24-25H,4,9-12,15-16H2,1-3H3,(H,29,31)/t24-,25?/m1/s1
• InChIKey: PNDUMBKMJDUXMB-IKOFQBKESA-N
• XLogP: 5.34
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (CID 156740213) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is CCc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@@H]2CN4CCC2CC4)C(C)(C)CO3)cc1.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

The InChIKey is PNDUMBKMJDUXMB-IKOFQBKESA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-4-17-5-7-18(8-6-17)20-14-23-21(13-22(20)28)25(27(2,3)16-32-23)29-26(31)33-24-15-30-11-9-19(24)10-12-30/h5-8,13-14,19,24-25H,4,9-12,15-16H2,1-3H3,(H,29,31)/t24-,25?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 452.57 g/mol, XLogP of 5.34, 4 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-[7-(4-ethylphenyl)-6-fluoro-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 156740213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).