[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

C31H41FN2O3 — CID 175822232

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 175822232) has the molecular formula C31H41FN2O3 and a molecular weight of 508.68 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• PubChem CID: 175822232
• Molecular Formula: C31H41FN2O3
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.31
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• SMILES: CCCOc1c(C)cc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)CC3)cc1C
• InChI: InChI=1S/C31H41FN2O3/c1-6-13-36-28-19(2)14-23(15-20(28)3)24-16-22-7-10-31(4,5)29(25(22)17-26(24)32)33-30(35)37-27-18-34-11-8-21(27)9-12-34/h14-17,21,27,29H,6-13,18H2,1-5H3,(H,33,35)/t27-,29-/m0/s1
• InChIKey: JNUCODLOHCRQTQ-YTMVLYRLSA-N
• XLogP: 6.73
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 175822232) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is CCCOc1c(C)cc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)CC3)cc1C.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The InChIKey is JNUCODLOHCRQTQ-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H41FN2O3/c1-6-13-36-28-19(2)14-23(15-20(28)3)24-16-22-7-10-31(4,5)29(25(22)17-26(24)32)33-30(35)37-27-18-34-11-8-21(27)9-12-34/h14-17,21,27,29H,6-13,18H2,1-5H3,(H,33,35)/t27-,29-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 508.68 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3,5-dimethyl-4-propoxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 175822232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).