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

C29H36ClFN2O3 — CID 175822226

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-chloro-4-propan-2-yloxyphenyl)-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-chloro-4-propan-2-yloxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 175822226) has the molecular formula C29H36ClFN2O3 and a molecular weight of 515.07 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-chloro-4-propan-2-yloxyphenyl)-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-chloro-4-propan-2-yloxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• PubChem CID: 175822226
• Molecular Formula: C29H36ClFN2O3
• Molecular Weight: 515.07 g/mol
• Exact Mass: 514.24
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-chloro-4-propan-2-yloxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• SMILES: CC(C)Oc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)CC3)cc1Cl
• InChI: InChI=1S/C29H36ClFN2O3/c1-17(2)35-25-6-5-19(14-23(25)30)21-13-20-7-10-29(3,4)27(22(20)15-24(21)31)32-28(34)36-26-16-33-11-8-18(26)9-12-33/h5-6,13-15,17-18,26-27H,7-12,16H2,1-4H3,(H,32,34)/t26-,27-/m0/s1
• InChIKey: GVJKBPVVNNXKEG-SVBPBHIXSA-N
• XLogP: 6.77
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.07
LogP ≤ 5	6.77
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-chloro-4-propan-2-yloxyphenyl)-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-chloro-4-propan-2-yloxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 175822226) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-chloro-4-propan-2-yloxyphenyl)-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-chloro-4-propan-2-yloxyphenyl)-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-chloro-4-propan-2-yloxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is CC(C)Oc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)CC3)cc1Cl.

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

The InChIKey is GVJKBPVVNNXKEG-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H36ClFN2O3/c1-17(2)35-25-6-5-19(14-23(25)30)21-13-20-7-10-29(3,4)27(22(20)15-24(21)31)32-28(34)36-26-16-33-11-8-18(26)9-12-33/h5-6,13-15,17-18,26-27H,7-12,16H2,1-4H3,(H,32,34)/t26-,27-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-chloro-4-propan-2-yloxyphenyl)-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-chloro-4-propan-2-yloxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 515.07 g/mol, XLogP of 6.77, 5 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-chloro-4-propan-2-yloxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 175822226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).