(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate

C22H26FN2O2+ — CID 11442285

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)Nc1c(F)cccc1-c1ccccc1)C2
InChIInChI=1S/C22H25FN2O2/c1-25(2)16-11-12-17(25)14-18(13-16)27-22(26)24-21-19(9-6-10-20(21)23)15-7-4-3-5-8-15/h3-10,16-18H,11-14H2,1-2H3/p+1
InChIKeyHKCPZVQZHRMSLE-UHFFFAOYSA-O
MW369.46 g/mol
LogP4.81
Rot. Bonds3

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate (PubChem CID 11442285) has the molecular formula C22H26FN2O2+ and a molecular weight of 369.46 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate
PubChem CID11442285
Molecular FormulaC22H26FN2O2+
Molecular Weight369.46 g/mol
Exact Mass369.20
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)Nc1c(F)cccc1-c1ccccc1)C2
InChIInChI=1S/C22H25FN2O2/c1-25(2)16-11-12-17(25)14-18(13-16)27-22(26)24-21-19(9-6-10-20(21)23)15-7-4-3-5-8-15/h3-10,16-18H,11-14H2,1-2H3/p+1
InChIKeyHKCPZVQZHRMSLE-UHFFFAOYSA-O
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate (CID 11442285) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate is C[N+]1(C)C2CCC1CC(OC(=O)Nc1c(F)cccc1-c1ccccc1)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate?
The InChIKey is HKCPZVQZHRMSLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25FN2O2/c1-25(2)16-11-12-17(25)14-18(13-16)27-22(26)24-21-19(9-6-10-20(21)23)15-7-4-3-5-8-15/h3-10,16-18H,11-14H2,1-2H3/p+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate has a molecular weight of 369.46 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-fluoro-6-phenylphenyl)carbamate is sourced from PubChem (CID 11442285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).