[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C28H34ClFN2O3 — CID 175822112

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175822112) has the molecular formula C28H34ClFN2O3 and a molecular weight of 501.04 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 175822112
• Molecular Formula: C28H34ClFN2O3
• Molecular Weight: 501.04 g/mol
• Exact Mass: 500.22
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
• SMILES: CC(C)Oc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)C3)c(Cl)c1
• InChI: InChI=1S/C28H34ClFN2O3/c1-16(2)34-19-5-6-20(23(29)12-19)22-11-18-14-28(3,4)26(21(18)13-24(22)30)31-27(33)35-25-15-32-9-7-17(25)8-10-32/h5-6,11-13,16-17,25-26H,7-10,14-15H2,1-4H3,(H,31,33)/t25-,26-/m0/s1
• InChIKey: RXWDTFUEFZYYCX-UIOOFZCWSA-N
• XLogP: 6.38
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.04
LogP ≤ 5	6.38
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)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 175822112) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CC(C)Oc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)C3)c(Cl)c1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is RXWDTFUEFZYYCX-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H34ClFN2O3/c1-16(2)34-19-5-6-20(23(29)12-19)22-11-18-14-28(3,4)26(21(18)13-24(22)30)31-27(33)35-25-15-32-9-7-17(25)8-10-32/h5-6,11-13,16-17,25-26H,7-10,14-15H2,1-4H3,(H,31,33)/t25-,26-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 501.04 g/mol, XLogP of 6.38, 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)-5-(2-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175822112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).