[(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate

C30H31F4N2O3+ — CID 69274728

IUPAC[(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
SMILESO=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)N(Cc1ccc(F)c(F)c1)c1cccc(F)c1
InChIInChI=1S/C30H31F4N2O3/c31-23-6-8-26(9-7-23)38-16-2-13-36-14-11-22(12-15-36)29(20-36)39-30(37)35(25-4-1-3-24(32)18-25)19-21-5-10-27(33)28(34)17-21/h1,3-10,17-18,22,29H,2,11-16,19-20H2/q+1/t22?,29-,36?/m0/s1
InChIKeyWTETVXJXDSVKOV-SACQOLIPSA-N
MW543.58 g/mol
LogP6.46
Rot. Bonds9

About [(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate

[(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate (PubChem CID 69274728) has the molecular formula C30H31F4N2O3+ and a molecular weight of 543.58 g/mol. Its IUPAC name is [(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
PubChem CID69274728
Molecular FormulaC30H31F4N2O3+
Molecular Weight543.58 g/mol
Exact Mass543.23
IUPAC Name[(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
SMILESO=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)N(Cc1ccc(F)c(F)c1)c1cccc(F)c1
InChIInChI=1S/C30H31F4N2O3/c31-23-6-8-26(9-7-23)38-16-2-13-36-14-11-22(12-15-36)29(20-36)39-30(37)35(25-4-1-3-24(32)18-25)19-21-5-10-27(33)28(34)17-21/h1,3-10,17-18,22,29H,2,11-16,19-20H2/q+1/t22?,29-,36?/m0/s1
InChIKeyWTETVXJXDSVKOV-SACQOLIPSA-N
XLogP6.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate?
The IUPAC name of [(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate (CID 69274728) is [(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate.
What is the SMILES notation for [(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate?
The canonical SMILES for [(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate is O=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)N(Cc1ccc(F)c(F)c1)c1cccc(F)c1.
What is the InChIKey of [(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate?
The InChIKey is WTETVXJXDSVKOV-SACQOLIPSA-N. The full InChI is InChI=1S/C30H31F4N2O3/c31-23-6-8-26(9-7-23)38-16-2-13-36-14-11-22(12-15-36)29(20-36)39-30(37)35(25-4-1-3-24(32)18-25)19-21-5-10-27(33)28(34)17-21/h1,3-10,17-18,22,29H,2,11-16,19-20H2/q+1/t22?,29-,36?/m0/s1.
What are the key properties of [(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate?
[(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate has a molecular weight of 543.58 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 69274728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).