1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine

C19H28ClFN2 — CID 70690426

IUPAC1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CCC[18F]
InChIInChI=1S/C19H28ClFN2/c1-22(2)13-18-17(14-4-6-15(20)7-5-14)12-16-8-9-19(18)23(16)11-3-10-21/h4-7,16-19H,3,8-13H2,1-2H3/t16-,17+,18-,19+/m0/s1/i21-1
InChIKeyVASQEHCFVIZSPK-QUIJITIRSA-N
MW337.90 g/mol
LogP4.20
Rot. Bonds6

About 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine

1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine (PubChem CID 70690426) has the molecular formula C19H28ClFN2 and a molecular weight of 337.90 g/mol. Its IUPAC name is 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine
PubChem CID70690426
Molecular FormulaC19H28ClFN2
Molecular Weight337.90 g/mol
Exact Mass337.20
IUPAC Name1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CCC[18F]
InChIInChI=1S/C19H28ClFN2/c1-22(2)13-18-17(14-4-6-15(20)7-5-14)12-16-8-9-19(18)23(16)11-3-10-21/h4-7,16-19H,3,8-13H2,1-2H3/t16-,17+,18-,19+/m0/s1/i21-1
InChIKeyVASQEHCFVIZSPK-QUIJITIRSA-N
XLogP4.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine (CID 70690426) is 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine is CN(C)C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CCC[18F].
What is the InChIKey of 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine?
The InChIKey is VASQEHCFVIZSPK-QUIJITIRSA-N. The full InChI is InChI=1S/C19H28ClFN2/c1-22(2)13-18-17(14-4-6-15(20)7-5-14)12-16-8-9-19(18)23(16)11-3-10-21/h4-7,16-19H,3,8-13H2,1-2H3/t16-,17+,18-,19+/m0/s1/i21-1.
What are the key properties of 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine?
1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine has a molecular weight of 337.90 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70690426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).