(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide

C19H26ClFN2O — CID 70690425

IUPAC(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CCC[18F]
InChIInChI=1S/C19H26ClFN2O/c1-22(2)19(24)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)23(15)11-3-10-21/h4-7,15-18H,3,8-12H2,1-2H3/t15-,16+,17+,18-/m0/s1/i21-1
InChIKeyIZOYCGRRBKQLEO-AYBRLQTHSA-N
MW351.88 g/mol
LogP3.72
Rot. Bonds5

About (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide

(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 70690425) has the molecular formula C19H26ClFN2O and a molecular weight of 351.88 g/mol. Its IUPAC name is (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID70690425
Molecular FormulaC19H26ClFN2O
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CCC[18F]
InChIInChI=1S/C19H26ClFN2O/c1-22(2)19(24)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)23(15)11-3-10-21/h4-7,15-18H,3,8-12H2,1-2H3/t15-,16+,17+,18-/m0/s1/i21-1
InChIKeyIZOYCGRRBKQLEO-AYBRLQTHSA-N
XLogP3.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide 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 (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 70690425) is (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide is CN(C)C(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CCC[18F].
What is the InChIKey of (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is IZOYCGRRBKQLEO-AYBRLQTHSA-N. The full InChI is InChI=1S/C19H26ClFN2O/c1-22(2)19(24)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)23(15)11-3-10-21/h4-7,15-18H,3,8-12H2,1-2H3/t15-,16+,17+,18-/m0/s1/i21-1.
What are the key properties of (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 351.88 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 70690425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).