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

C29H34ClFN2O3 — CID 175822255

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175822255) has the molecular formula C29H34ClFN2O3 and a molecular weight of 513.05 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-[3-chloro-4-(cyclopropylmethoxy)phenyl]-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-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 175822255
• Molecular Formula: C29H34ClFN2O3
• Molecular Weight: 513.05 g/mol
• Exact Mass: 512.22
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
• SMILES: CC1(C)Cc2cc(-c3ccc(OCC4CC4)c(Cl)c3)c(F)cc2[C@@H]1NC(=O)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C29H34ClFN2O3/c1-29(2)14-20-11-21(19-5-6-25(23(30)12-19)35-16-17-3-4-17)24(31)13-22(20)27(29)32-28(34)36-26-15-33-9-7-18(26)8-10-33/h5-6,11-13,17-18,26-27H,3-4,7-10,14-16H2,1-2H3,(H,32,34)/t26-,27-/m0/s1
• InChIKey: QZBIJWDFTLUTNP-SVBPBHIXSA-N
• XLogP: 6.38
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.05
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-[3-chloro-4-(cyclopropylmethoxy)phenyl]-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-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 175822255) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-[3-chloro-4-(cyclopropylmethoxy)phenyl]-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-[3-chloro-4-(cyclopropylmethoxy)phenyl]-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-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CC1(C)Cc2cc(-c3ccc(OCC4CC4)c(Cl)c3)c(F)cc2[C@@H]1NC(=O)O[C@H]1CN2CCC1CC2.

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

The InChIKey is QZBIJWDFTLUTNP-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H34ClFN2O3/c1-29(2)14-20-11-21(19-5-6-25(23(30)12-19)35-16-17-3-4-17)24(31)13-22(20)27(29)32-28(34)36-26-15-33-9-7-18(26)8-10-33/h5-6,11-13,17-18,26-27H,3-4,7-10,14-16H2,1-2H3,(H,32,34)/t26-,27-/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 513.05 g/mol, XLogP of 6.38, 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)-5-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175822255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).